1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

C23H30F3N5O — CID 130285438

IUPAC1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESC[C@H]1C[C@H](N(C)CC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H30F3N5O/c1-14-11-18(30(2)12-15-3-4-15)9-10-20(14)31-13-19(21(27)32)22(29-31)28-17-7-5-16(6-8-17)23(24,25)26/h5-8,13-15,18,20H,3-4,9-12H2,1-2H3,(H2,27,32)(H,28,29)/t14-,18+,20-/m0/s1
InChIKeyIDHPHWSDATYPTH-QMIHWGKISA-N
MW449.52 g/mol
LogP4.82
Rot. Bonds7

About 1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (PubChem CID 130285438) has the molecular formula C23H30F3N5O and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
PubChem CID130285438
Molecular FormulaC23H30F3N5O
Molecular Weight449.52 g/mol
Exact Mass449.24
IUPAC Name1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESC[C@H]1C[C@H](N(C)CC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H30F3N5O/c1-14-11-18(30(2)12-15-3-4-15)9-10-20(14)31-13-19(21(27)32)22(29-31)28-17-7-5-16(6-8-17)23(24,25)26/h5-8,13-15,18,20H,3-4,9-12H2,1-2H3,(H2,27,32)(H,28,29)/t14-,18+,20-/m0/s1
InChIKeyIDHPHWSDATYPTH-QMIHWGKISA-N
XLogP4.82
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130285629
1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285943
1-[(1R,2R,4S)-2-cyano-4-[methyl(oxetan-3-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89470940
1-[4-(cyclopropylmethoxy)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123311339
1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471083
3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 144556167
1-[2-cyano-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 71536655
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
1-[(3R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90348943
1-[(3R,4R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90343674
1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130286077
1-[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464325

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (CID 130285438) is 1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is C[C@H]1C[C@H](N(C)CC2CC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The InChIKey is IDHPHWSDATYPTH-QMIHWGKISA-N. The full InChI is InChI=1S/C23H30F3N5O/c1-14-11-18(30(2)12-15-3-4-15)9-10-20(14)31-13-19(21(27)32)22(29-31)28-17-7-5-16(6-8-17)23(24,25)26/h5-8,13-15,18,20H,3-4,9-12H2,1-2H3,(H2,27,32)(H,28,29)/t14-,18+,20-/m0/s1.
What are the key properties of 1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 449.52 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 130285438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).