[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate

C27H31ClN6O5S — CID 146357236

IUPAC[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
SMILESCCc1nn(CC)c(OC(=O)c2cn(C)nc2C)c1C(=O)c1ccc(S(C)(=O)=O)c(Cn2nc(C)cc2C)c1Cl
InChIInChI=1S/C27H31ClN6O5S/c1-8-21-23(26(33(9-2)31-21)39-27(36)19-13-32(6)30-17(19)5)25(35)18-10-11-22(40(7,37)38)20(24(18)28)14-34-16(4)12-15(3)29-34/h10-13H,8-9,14H2,1-7H3
InChIKeyORHTVYJACFRFJV-UHFFFAOYSA-N
MW587.10 g/mol
LogP3.88
Rot. Bonds9

About [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate

[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate (PubChem CID 146357236) has the molecular formula C27H31ClN6O5S and a molecular weight of 587.10 g/mol. Its IUPAC name is [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
PubChem CID146357236
Molecular FormulaC27H31ClN6O5S
Molecular Weight587.10 g/mol
Exact Mass586.18
IUPAC Name[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
SMILESCCc1nn(CC)c(OC(=O)c2cn(C)nc2C)c1C(=O)c1ccc(S(C)(=O)=O)c(Cn2nc(C)cc2C)c1Cl
InChIInChI=1S/C27H31ClN6O5S/c1-8-21-23(26(33(9-2)31-21)39-27(36)19-13-32(6)30-17(19)5)25(35)18-10-11-22(40(7,37)38)20(24(18)28)14-34-16(4)12-15(3)29-34/h10-13H,8-9,14H2,1-7H3
InChIKeyORHTVYJACFRFJV-UHFFFAOYSA-N
XLogP3.88
TPSA130.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.10
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357253
[4-[2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357244
[4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate
CID 157080010
(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
CID 130199025
(2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate
CID 59821789
2-chloro-3-[(4-methylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl chloride;4-[2-chloro-3-[(4-methylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;N,N-diethylethanamine;2,5-dimethyl-1H-pyrazol-3-one;(2,5-dimethylpyrazol-3-yl) 2-chloro-3-[(4-methylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
CID 158953335
[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate
CID 151227289
(2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate
CID 134381175
1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one
CID 22328493
(2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate
CID 13292176
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(3-ethyl-1-methylpyrazol-4-yl)ethanone
CID 102811780
(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54266123

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate (CID 146357236) is [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate is CCc1nn(CC)c(OC(=O)c2cn(C)nc2C)c1C(=O)c1ccc(S(C)(=O)=O)c(Cn2nc(C)cc2C)c1Cl.
What is the InChIKey of [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is ORHTVYJACFRFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O5S/c1-8-21-23(26(33(9-2)31-21)39-27(36)19-13-32(6)30-17(19)5)25(35)18-10-11-22(40(7,37)38)20(24(18)28)14-34-16(4)12-15(3)29-34/h10-13H,8-9,14H2,1-7H3.
What are the key properties of [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 587.10 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 146357236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).