N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C25H25F3N6O2 — CID 22228001

IUPACN-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(CCO)CC3)c(C#N)c2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N6O2/c1-17-22(16-30-34(17)21-4-2-3-19(14-21)25(26,27)28)24(36)31-20-5-6-23(18(13-20)15-29)33-9-7-32(8-10-33)11-12-35/h2-6,13-14,16,35H,7-12H2,1H3,(H,31,36)
InChIKeyFBNVJFIESWKADE-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.44
Rot. Bonds6

About N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 22228001) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID22228001
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC NameN-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(CCO)CC3)c(C#N)c2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N6O2/c1-17-22(16-30-34(17)21-4-2-3-19(14-21)25(26,27)28)24(36)31-20-5-6-23(18(13-20)15-29)33-9-7-32(8-10-33)11-12-35/h2-6,13-14,16,35H,7-12H2,1H3,(H,31,36)
InChIKeyFBNVJFIESWKADE-UHFFFAOYSA-N
XLogP3.44
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18208842
ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate
CID 21018347
N-(3,5-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18290570
5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55788013
N-(4-bromo-3-methylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18267919
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 22227979
N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 22228069
5-methyl-N-[4-(propylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55893687
4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid
CID 139946029
N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide;methane
CID 158319289
N-[3-cyano-4-(3-morpholin-4-ylpropylsulfanyl)phenyl]-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 22227897
5-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 36704113

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 22228001) is N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCN(CCO)CC3)c(C#N)c2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is FBNVJFIESWKADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-17-22(16-30-34(17)21-4-2-3-19(14-21)25(26,27)28)24(36)31-20-5-6-23(18(13-20)15-29)33-9-7-32(8-10-33)11-12-35/h2-6,13-14,16,35H,7-12H2,1H3,(H,31,36).
What are the key properties of N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 22228001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).