(3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid

C17H18N6O3 — CID 121480566

IUPAC(3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid
SMILESN#C[C@H]1CN(C(=O)O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H18N6O3/c18-8-11-9-22(17(25)26)7-6-14(11)23-10-13(15(19)24)16(21-23)20-12-4-2-1-3-5-12/h1-5,10-11,14H,6-7,9H2,(H2,19,24)(H,20,21)(H,25,26)/t11-,14-/m0/s1
InChIKeyNCLAXYPZSUJBRI-FZMZJTMJSA-N
MW354.37 g/mol
LogP1.79
Rot. Bonds4

About (3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid

(3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid (PubChem CID 121480566) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is (3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid
PubChem CID121480566
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name(3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid
SMILESN#C[C@H]1CN(C(=O)O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H18N6O3/c18-8-11-9-22(17(25)26)7-6-14(11)23-10-13(15(19)24)16(21-23)20-12-4-2-1-3-5-12/h1-5,10-11,14H,6-7,9H2,(H2,19,24)(H,20,21)(H,25,26)/t11-,14-/m0/s1
InChIKeyNCLAXYPZSUJBRI-FZMZJTMJSA-N
XLogP1.79
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
3-anilino-1-[(1S,2S,5S)-2-cyano-5-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471374
3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide
CID 89464668
tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate
CID 90348880
tert-butyl (3R,4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate
CID 90344028
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
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123676488
oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859
3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide
CID 89471265

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid (CID 121480566) is (3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid is N#C[C@H]1CN(C(=O)O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1.
What is the InChIKey of (3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid?
The InChIKey is NCLAXYPZSUJBRI-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H18N6O3/c18-8-11-9-22(17(25)26)7-6-14(11)23-10-13(15(19)24)16(21-23)20-12-4-2-1-3-5-12/h1-5,10-11,14H,6-7,9H2,(H2,19,24)(H,20,21)(H,25,26)/t11-,14-/m0/s1.
What are the key properties of (3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid?
(3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid has a molecular weight of 354.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid is sourced from PubChem (CID 121480566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).