3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane

C62H66Cl2N12O2 — CID 159150042

IUPAC3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane
SMILESC.C.C.COC(c1c(C)nn(-c2ccccc2)c1Cl)c1c[nH]c2ncccc12.Cc1nn(-c2ccccc2)c(Cl)c1Cc1c[nH]c2ncccc12.Cc1nn(C(=O)CCc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12
InChIInChI=1S/C22H22N4O.C19H17ClN4O.C18H15ClN4.3CH4/c1-15-20(13-18-14-24-22-19(18)9-6-12-23-22)16(2)26(25-15)21(27)11-10-17-7-4-3-5-8-17;1-12-16(18(20)24(23-12)13-7-4-3-5-8-13)17(25-2)15-11-22-19-14(15)9-6-10-21-19;1-12-16(10-13-11-21-18-15(13)8-5-9-20-18)17(19)23(22-12)14-6-3-2-4-7-14;;;/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24);3-11,17H,1-2H3,(H,21,22);2-9,11H,10H2,1H3,(H,20,21);3*1H4
InChIKeyKJDVVERNYWPPPB-UHFFFAOYSA-N
MW1082.20 g/mol
LogP14.90
Rot. Bonds12

About 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane

3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane (PubChem CID 159150042) has the molecular formula C62H66Cl2N12O2 and a molecular weight of 1082.20 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane.

Molecular Properties

Compound Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane
PubChem CID159150042
Molecular FormulaC62H66Cl2N12O2
Molecular Weight1082.20 g/mol
Exact Mass1080.48
IUPAC Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane
SMILESC.C.C.COC(c1c(C)nn(-c2ccccc2)c1Cl)c1c[nH]c2ncccc12.Cc1nn(-c2ccccc2)c(Cl)c1Cc1c[nH]c2ncccc12.Cc1nn(C(=O)CCc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12
InChIInChI=1S/C22H22N4O.C19H17ClN4O.C18H15ClN4.3CH4/c1-15-20(13-18-14-24-22-19(18)9-6-12-23-22)16(2)26(25-15)21(27)11-10-17-7-4-3-5-8-17;1-12-16(18(20)24(23-12)13-7-4-3-5-8-13)17(25-2)15-11-22-19-14(15)9-6-10-21-19;1-12-16(10-13-11-21-18-15(13)8-5-9-20-18)17(19)23(22-12)14-6-3-2-4-7-14;;;/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24);3-11,17H,1-2H3,(H,21,22);2-9,11H,10H2,1H3,(H,20,21);3*1H4
InChIKeyKJDVVERNYWPPPB-UHFFFAOYSA-N
XLogP14.90
TPSA165.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.20
LogP ≤ 514.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane with MolForge

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Related Compounds

[2-chloro-6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;3-[(2-ethylsulfanyl-4,6-dimethylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[[2-fluoro-6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[6-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 158232320
3-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)(methoxy)methyl)-1H-pyrrolo[2,3-b]pyridine
CID 59593358
benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;3,5-dimethyl-2H-pyrrole;methane;bis((3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane);4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium
CID 157631267
5-chloro-3-methyl-1-phenylpyrazole-4-carbaldehyde;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium
CID 157637252
1-ethyl-N-[(4-fluorophenyl)methyl]-5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrazol-3-amine;1-ethyl-N-[(4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-3-amine;1H-pyrrolo[2,3-b]pyridine
CID 157689344
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
CID 157814979
bis(benzyl (3S,4R)-7-benzyl-3-methyl-1,7-diazaspiro[3.4]octane-1-carboxylate);4-chloro-7H-pyrrolo[2,3-d]pyrimidine;3-(3,5-dimethylpyrazol-1-yl)-3-oxopropanenitrile;3,5-dimethyl-2H-pyrrole;methane;(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octane;4-[(3S,4R)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine;bis(3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile);yttrium
CID 158662055
tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158772978
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 159065513
3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one)
CID 159432065
tert-butyl 3-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 159908973
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one)
CID 159931429

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane?
The IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane (CID 159150042) is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane is C.C.C.COC(c1c(C)nn(-c2ccccc2)c1Cl)c1c[nH]c2ncccc12.Cc1nn(-c2ccccc2)c(Cl)c1Cc1c[nH]c2ncccc12.Cc1nn(C(=O)CCc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane?
The InChIKey is KJDVVERNYWPPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O.C19H17ClN4O.C18H15ClN4.3CH4/c1-15-20(13-18-14-24-22-19(18)9-6-12-23-22)16(2)26(25-15)21(27)11-10-17-7-4-3-5-8-17;1-12-16(18(20)24(23-12)13-7-4-3-5-8-13)17(25-2)15-11-22-19-14(15)9-6-10-21-19;1-12-16(10-13-11-21-18-15(13)8-5-9-20-18)17(19)23(22-12)14-6-3-2-4-7-14;;;/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24);3-11,17H,1-2H3,(H,21,22);2-9,11H,10H2,1H3,(H,20,21);3*1H4.
What are the key properties of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane?
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane has a molecular weight of 1082.20 g/mol, XLogP of 14.90, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one;methane is sourced from PubChem (CID 159150042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).