[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate

C17H17FN6O3 — CID 123327010

IUPAC[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate
SMILESN#CC1CCCN(C(=O)On2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C17H17FN6O3/c18-12-3-5-13(6-4-12)21-16-14(15(20)25)10-24(22-16)27-17(26)23-7-1-2-11(8-19)9-23/h3-6,10-11H,1-2,7,9H2,(H2,20,25)(H,21,22)
InChIKeyGMBNLUMCLMQPFG-UHFFFAOYSA-N
MW372.36 g/mol
LogP1.65
Rot. Bonds4

About [4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate

[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate (PubChem CID 123327010) has the molecular formula C17H17FN6O3 and a molecular weight of 372.36 g/mol. Its IUPAC name is [4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate
PubChem CID123327010
Molecular FormulaC17H17FN6O3
Molecular Weight372.36 g/mol
Exact Mass372.13
IUPAC Name[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate
SMILESN#CC1CCCN(C(=O)On2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C17H17FN6O3/c18-12-3-5-13(6-4-12)21-16-14(15(20)25)10-24(22-16)27-17(26)23-7-1-2-11(8-19)9-23/h3-6,10-11H,1-2,7,9H2,(H2,20,25)(H,21,22)
InChIKeyGMBNLUMCLMQPFG-UHFFFAOYSA-N
XLogP1.65
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343844
cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 89461781
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859
1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343660
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343663
1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343347
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
2-methylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343781
(1-methylpiperidin-4-yl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343745
3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908

Frequently Asked Questions

What is the IUPAC name of [4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate?
The IUPAC name of [4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate (CID 123327010) is [4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for [4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate?
The canonical SMILES for [4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate is N#CC1CCCN(C(=O)On2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of [4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate?
The InChIKey is GMBNLUMCLMQPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O3/c18-12-3-5-13(6-4-12)21-16-14(15(20)25)10-24(22-16)27-17(26)23-7-1-2-11(8-19)9-23/h3-6,10-11H,1-2,7,9H2,(H2,20,25)(H,21,22).
What are the key properties of [4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate?
[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate has a molecular weight of 372.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl] 3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 123327010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).