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

C27H29ClN6O5S — CID 146357253

IUPAC[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1cc(C)n(Cc2c(S(C)(=O)=O)ccc(C(=O)c3c(C4CC4)nn(C)c3OC(=O)c3cn(C)nc3C)c2Cl)n1
InChIInChI=1S/C27H29ClN6O5S/c1-14-11-15(2)34(29-14)13-20-21(40(6,37)38)10-9-18(23(20)28)25(35)22-24(17-7-8-17)31-33(5)26(22)39-27(36)19-12-32(4)30-16(19)3/h9-12,17H,7-8,13H2,1-6H3
InChIKeyWDOHUTZVKOLMFT-UHFFFAOYSA-N
MW585.09 g/mol
LogP3.71
Rot. Bonds8

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

[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate (PubChem CID 146357253) has the molecular formula C27H29ClN6O5S and a molecular weight of 585.09 g/mol. Its IUPAC name is [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
PubChem CID146357253
Molecular FormulaC27H29ClN6O5S
Molecular Weight585.09 g/mol
Exact Mass584.16
IUPAC Name[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1cc(C)n(Cc2c(S(C)(=O)=O)ccc(C(=O)c3c(C4CC4)nn(C)c3OC(=O)c3cn(C)nc3C)c2Cl)n1
InChIInChI=1S/C27H29ClN6O5S/c1-14-11-15(2)34(29-14)13-20-21(40(6,37)38)10-9-18(23(20)28)25(35)22-24(17-7-8-17)31-33(5)26(22)39-27(36)19-12-32(4)30-16(19)3/h9-12,17H,7-8,13H2,1-6H3
InChIKeyWDOHUTZVKOLMFT-UHFFFAOYSA-N
XLogP3.71
TPSA130.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.09
LogP ≤ 53.71
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]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357236
[4-[2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357244
1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one
CID 22328493
[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate
CID 151227289
(2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate
CID 59821789
[4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate
CID 147863983
2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine
CID 159981146
(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
CID 130199025
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-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate
CID 157080010
[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 175362188
[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate
CID 54515593

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [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) is [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-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]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate is Cc1cc(C)n(Cc2c(S(C)(=O)=O)ccc(C(=O)c3c(C4CC4)nn(C)c3OC(=O)c3cn(C)nc3C)c2Cl)n1.
What is the InChIKey of [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is WDOHUTZVKOLMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O5S/c1-14-11-15(2)34(29-14)13-20-21(40(6,37)38)10-9-18(23(20)28)25(35)22-24(17-7-8-17)31-33(5)26(22)39-27(36)19-12-32(4)30-16(19)3/h9-12,17H,7-8,13H2,1-6H3.
What are the key properties of [4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate?
[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 585.09 g/mol, XLogP of 3.71, 8 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]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 146357253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).