3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide

C17H20FN5O2 — CID 130285610

IUPAC3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide
SMILESC/N=C1\C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN5O2/c1-20-14-8-12(24)6-7-15(14)23-9-13(16(19)25)17(22-23)21-11-4-2-10(18)3-5-11/h2-5,9,12,15,24H,6-8H2,1H3,(H2,19,25)(H,21,22)/b20-14+/t12-,15+/m1/s1
InChIKeyBVISCXOFQQTWED-FBMUZZANSA-N
MW345.38 g/mol
LogP2.02
Rot. Bonds4

About 3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide

3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide (PubChem CID 130285610) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide
PubChem CID130285610
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide
SMILESC/N=C1\C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN5O2/c1-20-14-8-12(24)6-7-15(14)23-9-13(16(19)25)17(22-23)21-11-4-2-10(18)3-5-11/h2-5,9,12,15,24H,6-8H2,1H3,(H2,19,25)(H,21,22)/b20-14+/t12-,15+/m1/s1
InChIKeyBVISCXOFQQTWED-FBMUZZANSA-N
XLogP2.02
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123500417
1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471083
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 130284373
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343443
1-[4-(cyclopropylmethoxy)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123311339
1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90350624
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-methylpiperidine-1-carboxylate
CID 129199273

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide (CID 130285610) is 3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide is C/N=C1\C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide?
The InChIKey is BVISCXOFQQTWED-FBMUZZANSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-20-14-8-12(24)6-7-15(14)23-9-13(16(19)25)17(22-23)21-11-4-2-10(18)3-5-11/h2-5,9,12,15,24H,6-8H2,1H3,(H2,19,25)(H,21,22)/b20-14+/t12-,15+/m1/s1.
What are the key properties of 3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide?
3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 130285610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).