[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C17H20ClN3O3 — CID 7914061

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC(C)C
InChIInChI=1S/C17H20ClN3O3/c1-11(2)19-14(22)10-24-17(23)15-12(3)20-21(16(15)18)9-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,19,22)
InChIKeyPWPHOXNMDIRJHY-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.57
Rot. Bonds6

About [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 7914061) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID7914061
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC(C)C
InChIInChI=1S/C17H20ClN3O3/c1-11(2)19-14(22)10-24-17(23)15-12(3)20-21(16(15)18)9-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,19,22)
InChIKeyPWPHOXNMDIRJHY-UHFFFAOYSA-N
XLogP2.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355653
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8845020
[2-oxo-2-(1-phenylbutylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55365796
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575765
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 16600692
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 46810859
[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690840
[2-(4-cyanoanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575890
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557374
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55328367
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2484219
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 29344671

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 7914061) is [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC(C)C.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is PWPHOXNMDIRJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11(2)19-14(22)10-24-17(23)15-12(3)20-21(16(15)18)9-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,19,22).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7914061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).