1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C16H17FN6O — CID 90343443

IUPAC1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@H]1CNCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C16H17FN6O/c17-11-1-3-12(4-2-11)21-16-13(15(19)24)9-23(22-16)14-5-6-20-8-10(14)7-18/h1-4,9-10,14,20H,5-6,8H2,(H2,19,24)(H,21,22)/t10-,14-/m0/s1
InChIKeySTESOHCCQWQSDI-HZMBPMFUSA-N
MW328.35 g/mol
LogP1.54
Rot. Bonds4

About 1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90343443) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90343443
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@H]1CNCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C16H17FN6O/c17-11-1-3-12(4-2-11)21-16-13(15(19)24)9-23(22-16)14-5-6-20-8-10(14)7-18/h1-4,9-10,14,20H,5-6,8H2,(H2,19,24)(H,21,22)/t10-,14-/m0/s1
InChIKeySTESOHCCQWQSDI-HZMBPMFUSA-N
XLogP1.54
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90350624
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
CID 130273329
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343844
2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859
[(1S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl] N-phenylcarbamate
CID 130286010

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90343443) is 1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#C[C@H]1CNCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is STESOHCCQWQSDI-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H17FN6O/c17-11-1-3-12(4-2-11)21-16-13(15(19)24)9-23(22-16)14-5-6-20-8-10(14)7-18/h1-4,9-10,14,20H,5-6,8H2,(H2,19,24)(H,21,22)/t10-,14-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90343443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).