[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

C18H25ClN4O3 — CID 7904455

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H25ClN4O3/c1-12(2)9-23-16(19)15(13(3)22-23)17(25)26-10-14(24)21-18(11-20)7-5-4-6-8-18/h12H,4-10H2,1-3H3,(H,21,24)
InChIKeyNMAKEUIYZOZMAD-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.00
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 7904455) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID7904455
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H25ClN4O3/c1-12(2)9-23-16(19)15(13(3)22-23)17(25)26-10-14(24)21-18(11-20)7-5-4-6-8-18/h12H,4-10H2,1-3H3,(H,21,24)
InChIKeyNMAKEUIYZOZMAD-UHFFFAOYSA-N
XLogP3.00
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691000
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7471564
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577061
1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide
CID 78830551
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904237
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194275
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904514
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633792
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862875
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904542
[2-(4-acetamidophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904346
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 7904455) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is Cc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is NMAKEUIYZOZMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-12(2)9-23-16(19)15(13(3)22-23)17(25)26-10-14(24)21-18(11-20)7-5-4-6-8-18/h12H,4-10H2,1-3H3,(H,21,24).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 380.88 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7904455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).