1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide

C21H27F3N4O2 — CID 130284606

IUPAC1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(c1ccc(Nc2nn(C3CCCCC3)cc2C(N)=O)cc1)C(O)C(F)(F)F
InChIInChI=1S/C21H27F3N4O2/c1-20(2,19(30)21(22,23)24)13-8-10-14(11-9-13)26-18-16(17(25)29)12-28(27-18)15-6-4-3-5-7-15/h8-12,15,19,30H,3-7H2,1-2H3,(H2,25,29)(H,26,27)
InChIKeyDUDJKEZMSQDVBP-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.43
Rot. Bonds6

About 1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide

1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide (PubChem CID 130284606) has the molecular formula C21H27F3N4O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
PubChem CID130284606
Molecular FormulaC21H27F3N4O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Name1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(c1ccc(Nc2nn(C3CCCCC3)cc2C(N)=O)cc1)C(O)C(F)(F)F
InChIInChI=1S/C21H27F3N4O2/c1-20(2,19(30)21(22,23)24)13-8-10-14(11-9-13)26-18-16(17(25)29)12-28(27-18)15-6-4-3-5-7-15/h8-12,15,19,30H,3-7H2,1-2H3,(H2,25,29)(H,26,27)
InChIKeyDUDJKEZMSQDVBP-UHFFFAOYSA-N
XLogP4.43
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 130284308
2-[4-[[1-[4-(azetidin-1-yl)cyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 130285942
methyl 2-[4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]phenyl]acetate
CID 144556423
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 78090774
1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 123217727
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506866
CID 164542967
CID 164542967
1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89471505
3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]-1-[(3R,4S)-4-(methylamino)oxan-3-yl]pyrazole-4-carboxamide
CID 129199392
ethane;formonitrile;methyl 2-bromo-4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]benzoate
CID 164542878
1-[2-(2H-azirin-3-yl)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 123839516
1-[(2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 144556304

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide (CID 130284606) is 1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide is CC(C)(c1ccc(Nc2nn(C3CCCCC3)cc2C(N)=O)cc1)C(O)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
The InChIKey is DUDJKEZMSQDVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2/c1-20(2,19(30)21(22,23)24)13-8-10-14(11-9-13)26-18-16(17(25)29)12-28(27-18)15-6-4-3-5-7-15/h8-12,15,19,30H,3-7H2,1-2H3,(H2,25,29)(H,26,27).
What are the key properties of 1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide?
1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 130284606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).