1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C18H22FN6O+ — CID 140650157

IUPAC1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CC[C@@H](C1CC[NH2+]CC1)n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN6O/c19-13-1-3-14(4-2-13)23-18-15(17(21)26)11-25(24-18)16(5-8-20)12-6-9-22-10-7-12/h1-4,11-12,16,22H,5-7,9-10H2,(H2,21,26)(H,23,24)/p+1/t16-/m0/s1
InChIKeyOHLYMWHAWXVNOQ-INIZCTEOSA-O
MW357.41 g/mol
LogP1.29
Rot. Bonds6

About 1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 140650157) has the molecular formula C18H22FN6O+ and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID140650157
Molecular FormulaC18H22FN6O+
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CC[C@@H](C1CC[NH2+]CC1)n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN6O/c19-13-1-3-14(4-2-13)23-18-15(17(21)26)11-25(24-18)16(5-8-20)12-6-9-22-10-7-12/h1-4,11-12,16,22H,5-7,9-10H2,(H2,21,26)(H,23,24)/p+1/t16-/m0/s1
InChIKeyOHLYMWHAWXVNOQ-INIZCTEOSA-O
XLogP1.29
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 89461781
tert-butyl 4-[(1R)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71535990
tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71537074
2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 86729458
4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-ethylpiperidine-1-carboxylic acid
CID 122505386
1-(2-cyano-1-cyclopropylethyl)-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 71538223
2-benzyl-4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylic acid
CID 122505387
4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 122505398
1-(2-cyano-1-cyclopropylethyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyrazole-4-carboxamide
CID 71538763
3-(3,7b-dihydrooxazireno[3,2-a]isoindol-5-ylamino)-1-(2-cyano-1-cyclopropylethyl)pyrazole-4-carboxamide
CID 71534830
1-(2-cyano-1-cyclopropylethyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 71537948
1-(2-cyano-1-cyclopropylethyl)-3-[4-[[1-(2-cyano-1-cyclopropylethyl)-3-[4-[[[1-(2-cyano-1-cyclopropylethyl)-3-[4-(dimethylsulfamoyl)anilino]pyrazole-4-carbonyl]amino]sulfamoyl]anilino]pyrazole-4-carbonyl]amino]-2-fluoroanilino]pyrazole-4-carboxamide
CID 123823047

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 140650157) is 1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CC[C@@H](C1CC[NH2+]CC1)n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is OHLYMWHAWXVNOQ-INIZCTEOSA-O. The full InChI is InChI=1S/C18H21FN6O/c19-13-1-3-14(4-2-13)23-18-15(17(21)26)11-25(24-18)16(5-8-20)12-6-9-22-10-7-12/h1-4,11-12,16,22H,5-7,9-10H2,(H2,21,26)(H,23,24)/p+1/t16-/m0/s1.
What are the key properties of 1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 140650157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).