4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide

C25H34ClF3N4O3 — CID 153296030

IUPAC4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide
SMILESCCCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC
InChIInChI=1S/C25H34ClF3N4O3/c1-5-12-33-22(18-7-6-17(13-19(18)36-4)31-16(3)25(27,28)29)20(26)21(32-33)23(34)30-14-24(35)10-8-15(2)9-11-24/h6-7,13,15-16,31,35H,5,8-12,14H2,1-4H3,(H,30,34)/t15?,16-,24?/m1/s1
InChIKeyQWMKLGLTYXBFGY-DMISQSQKSA-N
MW531.02 g/mol
LogP5.66
Rot. Bonds9

About 4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide

4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide (PubChem CID 153296030) has the molecular formula C25H34ClF3N4O3 and a molecular weight of 531.02 g/mol. Its IUPAC name is 4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide
PubChem CID153296030
Molecular FormulaC25H34ClF3N4O3
Molecular Weight531.02 g/mol
Exact Mass530.23
IUPAC Name4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide
SMILESCCCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC
InChIInChI=1S/C25H34ClF3N4O3/c1-5-12-33-22(18-7-6-17(13-19(18)36-4)31-16(3)25(27,28)29)20(26)21(32-33)23(34)30-14-24(35)10-8-15(2)9-11-24/h6-7,13,15-16,31,35H,5,8-12,14H2,1-4H3,(H,30,34)/t15?,16-,24?/m1/s1
InChIKeyQWMKLGLTYXBFGY-DMISQSQKSA-N
XLogP5.66
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
CID 153295893
N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]pyrazole-3-carboxamide
CID 153296254
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropanoyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 153296102
4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146286358
4-chloro-5-[2,6-difluoro-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 153296264
1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287488
4-chloro-5-[6-(1-cyclopropylpropan-2-ylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 153296611
N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(2-methylpropyl)phenyl]pyrazole-3-carboxamide;4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-(propan-2-ylamino)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-cyano-5-[4-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-cyano-5-[4-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-cyano-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-(2-methoxy-4-propylphenyl)pyrazole-3-carboxamide;4-cyano-1-ethyl-5-[2-methoxy-4-(2-methylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-cyano-1-ethyl-5-(2-methoxy-4-propylphenyl)-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;heptakis(sulfur dioxide)
CID 160993041
4-chloro-5-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide
CID 146287617
4-chloro-5-[6-[(1-cyclopropyl-3,3,3-trifluoropropyl)amino]-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 153296672
4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
CID 146287689
4-chloro-5-[6-(1-cyclopropylpropylamino)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 158169624

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide (CID 153296030) is 4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide is CCCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC.
What is the InChIKey of 4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide?
The InChIKey is QWMKLGLTYXBFGY-DMISQSQKSA-N. The full InChI is InChI=1S/C25H34ClF3N4O3/c1-5-12-33-22(18-7-6-17(13-19(18)36-4)31-16(3)25(27,28)29)20(26)21(32-33)23(34)30-14-24(35)10-8-15(2)9-11-24/h6-7,13,15-16,31,35H,5,8-12,14H2,1-4H3,(H,30,34)/t15?,16-,24?/m1/s1.
What are the key properties of 4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide?
4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide has a molecular weight of 531.02 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide is sourced from PubChem (CID 153296030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).