3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide

C18H18BrClF2N4O2 — CID 171813310

IUPAC3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1C1CCC(F)(F)CC1
InChIInChI=1S/C18H18BrClF2N4O2/c1-9-6-10(20)7-12(16(23)27)15(9)24-17(28)13-8-14(19)25-26(13)11-2-4-18(21,22)5-3-11/h6-8,11H,2-5H2,1H3,(H2,23,27)(H,24,28)
InChIKeyQYCRSAGTOTYALY-UHFFFAOYSA-N
MW475.72 g/mol
LogP4.71
Rot. Bonds4

About 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide

3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide (PubChem CID 171813310) has the molecular formula C18H18BrClF2N4O2 and a molecular weight of 475.72 g/mol. Its IUPAC name is 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide
PubChem CID171813310
Molecular FormulaC18H18BrClF2N4O2
Molecular Weight475.72 g/mol
Exact Mass474.03
IUPAC Name3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1C1CCC(F)(F)CC1
InChIInChI=1S/C18H18BrClF2N4O2/c1-9-6-10(20)7-12(16(23)27)15(9)24-17(28)13-8-14(19)25-26(13)11-2-4-18(21,22)5-3-11/h6-8,11H,2-5H2,1H3,(H2,23,27)(H,24,28)
InChIKeyQYCRSAGTOTYALY-UHFFFAOYSA-N
XLogP4.71
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.72
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(oxolan-3-yl)pyrazole-5-carboxamide
CID 171813455
3-bromo-N-(2-bromo-6-carbamoyl-4-chlorophenyl)-1-cyclopropylpyrazole-5-carboxamide
CID 171813436
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide
CID 171813220
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 171813308
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-cyclopropyl-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 171813343
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171813383
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813239
N-(2-carbamoyl-4,6-dichlorophenyl)-1-cyclopropyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 171813266
3-bromo-N-(2-carbamoyl-4,6-dichlorophenyl)-1-(2,4-difluorophenyl)pyrazole-5-carboxamide
CID 16655010
N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813441
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
3-bromo-N-[4-chloro-2-methyl-6-(oxetan-2-ylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 68934993

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide (CID 171813310) is 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1C1CCC(F)(F)CC1.
What is the InChIKey of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide?
The InChIKey is QYCRSAGTOTYALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClF2N4O2/c1-9-6-10(20)7-12(16(23)27)15(9)24-17(28)13-8-14(19)25-26(13)11-2-4-18(21,22)5-3-11/h6-8,11H,2-5H2,1H3,(H2,23,27)(H,24,28).
What are the key properties of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide?
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide has a molecular weight of 475.72 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(4,4-difluorocyclohexyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171813310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).