(4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole]

C24H25ClN2O3 — CID 73331855

IUPAC(4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole]
SMILESCOc1ccccc1-n1nc2c(c1-c1ccc(Cl)cc1)CC1(C2)O[C@H](C)C[C@@H](C)O1
InChIInChI=1S/C24H25ClN2O3/c1-15-12-16(2)30-24(29-15)13-19-20(14-24)26-27(21-6-4-5-7-22(21)28-3)23(19)17-8-10-18(25)11-9-17/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyOTZKXCPLZXAOSN-HZPDHXFCSA-N
MW424.93 g/mol
LogP5.21
Rot. Bonds3

About (4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole]

(4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole] (PubChem CID 73331855) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is (4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole].

Molecular Properties

Compound Name(4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole]
PubChem CID73331855
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name(4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole]
SMILESCOc1ccccc1-n1nc2c(c1-c1ccc(Cl)cc1)CC1(C2)O[C@H](C)C[C@@H](C)O1
InChIInChI=1S/C24H25ClN2O3/c1-15-12-16(2)30-24(29-15)13-19-20(14-24)26-27(21-6-4-5-7-22(21)28-3)23(19)17-8-10-18(25)11-9-17/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyOTZKXCPLZXAOSN-HZPDHXFCSA-N
XLogP5.21
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 102357682
5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole
CID 73291875
3,5-bis(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazole
CID 4575566
tert-butyl N-[2-[3-(4-chlorophenyl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]ethyl]carbamate;2-[3-(4-chlorophenyl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]ethanamine;N-[2-[3-(4-chlorophenyl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]ethyl]methanesulfonamide
CID 157155668
4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile
CID 73331287
3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole
CID 90039997
4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile
CID 10971796
4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine
CID 70687990
1-(2-methoxyphenyl)-3-methyl-5-(4-methylphenyl)pyrazole-4-carboxylic acid
CID 82072143
5-chloro-1-(2-methoxyphenyl)-3-methylpyrazole
CID 66021210
[3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid
CID 141418043
3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 73214466

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole]?
The IUPAC name of (4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole] (CID 73331855) is (4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole].
What is the SMILES notation for (4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole]?
The canonical SMILES for (4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole] is COc1ccccc1-n1nc2c(c1-c1ccc(Cl)cc1)CC1(C2)O[C@H](C)C[C@@H](C)O1.
What is the InChIKey of (4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole]?
The InChIKey is OTZKXCPLZXAOSN-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-15-12-16(2)30-24(29-15)13-19-20(14-24)26-27(21-6-4-5-7-22(21)28-3)23(19)17-8-10-18(25)11-9-17/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole]?
(4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole] has a molecular weight of 424.93 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole] is sourced from PubChem (CID 73331855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).