1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C19H26FN5O — CID 89471083

IUPAC1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESC[C@H]1CC[C@@H](N(C)C)C[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H26FN5O/c1-12-4-9-15(24(2)3)10-17(12)25-11-16(18(21)26)19(23-25)22-14-7-5-13(20)6-8-14/h5-8,11-12,15,17H,4,9-10H2,1-3H3,(H2,21,26)(H,22,23)/t12-,15+,17-/m0/s1
InChIKeyMQORLDILSYQPCQ-MJEQTWJJSA-N
MW359.45 g/mol
LogP3.16
Rot. Bonds5

About 1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89471083) has the molecular formula C19H26FN5O and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89471083
Molecular FormulaC19H26FN5O
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC Name1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESC[C@H]1CC[C@@H](N(C)C)C[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H26FN5O/c1-12-4-9-15(24(2)3)10-17(12)25-11-16(18(21)26)19(23-25)22-14-7-5-13(20)6-8-14/h5-8,11-12,15,17H,4,9-10H2,1-3H3,(H2,21,26)(H,22,23)/t12-,15+,17-/m0/s1
InChIKeyMQORLDILSYQPCQ-MJEQTWJJSA-N
XLogP3.16
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123500417
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130285629
1-[4-(cyclopropylmethoxy)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123311339
[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
CID 130273329
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-methylpiperidine-1-carboxylate
CID 129199273
1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285438
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471123
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471120
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 130284773
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89471083) is 1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is C[C@H]1CC[C@@H](N(C)C)C[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is MQORLDILSYQPCQ-MJEQTWJJSA-N. The full InChI is InChI=1S/C19H26FN5O/c1-12-4-9-15(24(2)3)10-17(12)25-11-16(18(21)26)19(23-25)22-14-7-5-13(20)6-8-14/h5-8,11-12,15,17H,4,9-10H2,1-3H3,(H2,21,26)(H,22,23)/t12-,15+,17-/m0/s1.
What are the key properties of 1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89471083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).