[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C21H24N4O3 — CID 7471564

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C21H24N4O3/c1-15-19(16(2)25(24-15)12-17-8-4-3-5-9-17)20(27)28-13-18(26)23-21(14-22)10-6-7-11-21/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,23,26)
InChIKeyQKFVHBZFBBZMHI-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.66
Rot. Bonds6

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 7471564) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID7471564
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C21H24N4O3/c1-15-19(16(2)25(24-15)12-17-8-4-3-5-9-17)20(27)28-13-18(26)23-21(14-22)10-6-7-11-21/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,23,26)
InChIKeyQKFVHBZFBBZMHI-UHFFFAOYSA-N
XLogP2.66
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide
CID 78830551
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904455
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691000
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616747
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2471558
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8011238
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616880
(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690713
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986859
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
[2-(4-ethylphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 5152944
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575201

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 7471564) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)NC1(C#N)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is QKFVHBZFBBZMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-15-19(16(2)25(24-15)12-17-8-4-3-5-9-17)20(27)28-13-18(26)23-21(14-22)10-6-7-11-21/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,23,26).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 7471564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).