cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate

C21H23FN6O3 — CID 129185267

IUPACcyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate
SMILESN#CC1CC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)OCC1CC1
InChIInChI=1S/C21H23FN6O3/c22-14-3-5-15(6-4-14)25-20-18(19(24)29)11-28(26-20)16-7-8-27(17(9-16)10-23)21(30)31-12-13-1-2-13/h3-6,11,13,16-17H,1-2,7-9,12H2,(H2,24,29)(H,25,26)
InChIKeyXZVUTTMXDKJLKO-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.94
Rot. Bonds6

About cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate

cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate (PubChem CID 129185267) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate
PubChem CID129185267
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Namecyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate
SMILESN#CC1CC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)OCC1CC1
InChIInChI=1S/C21H23FN6O3/c22-14-3-5-15(6-4-14)25-20-18(19(24)29)11-28(26-20)16-7-8-27(17(9-16)10-23)21(30)31-12-13-1-2-13/h3-6,11,13,16-17H,1-2,7-9,12H2,(H2,24,29)(H,25,26)
InChIKeyXZVUTTMXDKJLKO-UHFFFAOYSA-N
XLogP2.94
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1-methylpiperidin-4-yl)methyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343039
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[4-(cyclopropylmethoxy)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123311339
(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-cyclopropylethyl)piperidine-1-carboxylic acid
CID 90343307
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid
CID 90343959
(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid
CID 90344050
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
4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 90343870
2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123676488

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate?
The IUPAC name of cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate (CID 129185267) is cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate.
What is the SMILES notation for cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate?
The canonical SMILES for cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate is N#CC1CC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate?
The InChIKey is XZVUTTMXDKJLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c22-14-3-5-15(6-4-14)25-20-18(19(24)29)11-28(26-20)16-7-8-27(17(9-16)10-23)21(30)31-12-13-1-2-13/h3-6,11,13,16-17H,1-2,7-9,12H2,(H2,24,29)(H,25,26).
What are the key properties of cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate?
cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 129185267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).