5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide

C20H22ClF4N3O2 — CID 166233418

IUPAC5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCC1(O)CCCC(C(F)(F)F)C1
InChIInChI=1S/C20H22ClF4N3O2/c1-12-16(17(21)28(27-12)10-13-4-6-15(22)7-5-13)18(29)26-11-19(30)8-2-3-14(9-19)20(23,24)25/h4-7,14,30H,2-3,8-11H2,1H3,(H,26,29)
InChIKeyWHCYJPSTJCMVQY-UHFFFAOYSA-N
MW447.86 g/mol
LogP4.25
Rot. Bonds5

About 5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide

5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 166233418) has the molecular formula C20H22ClF4N3O2 and a molecular weight of 447.86 g/mol. Its IUPAC name is 5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide
PubChem CID166233418
Molecular FormulaC20H22ClF4N3O2
Molecular Weight447.86 g/mol
Exact Mass447.13
IUPAC Name5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCC1(O)CCCC(C(F)(F)F)C1
InChIInChI=1S/C20H22ClF4N3O2/c1-12-16(17(21)28(27-12)10-13-4-6-15(22)7-5-13)18(29)26-11-19(30)8-2-3-14(9-19)20(23,24)25/h4-7,14,30H,2-3,8-11H2,1H3,(H,26,29)
InChIKeyWHCYJPSTJCMVQY-UHFFFAOYSA-N
XLogP4.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 55613537
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
5-chloro-1-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78839556
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
5-chloro-1-[(4-fluorophenyl)methyl]-N-hexyl-3-methylpyrazole-4-carboxamide
CID 32647072
5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 51314224
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 37363146
N-[4-(carbamoylamino)phenyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 33155398
5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 34819092
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 46493583
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide
CID 46529267
N-(3-carbamoylphenyl)-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46530418

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide (CID 166233418) is 5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCC1(O)CCCC(C(F)(F)F)C1.
What is the InChIKey of 5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is WHCYJPSTJCMVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF4N3O2/c1-12-16(17(21)28(27-12)10-13-4-6-15(22)7-5-13)18(29)26-11-19(30)8-2-3-14(9-19)20(23,24)25/h4-7,14,30H,2-3,8-11H2,1H3,(H,26,29).
What are the key properties of 5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide?
5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 447.86 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166233418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).