[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C17H19ClN4O4 — CID 7690840

IUPAC[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCC(=O)NNC(=O)COC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl
InChIInChI=1S/C17H19ClN4O4/c1-10-4-6-13(7-5-10)8-22-16(18)15(11(2)21-22)17(25)26-9-14(24)20-19-12(3)23/h4-7H,8-9H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyICMUDIGRBGKUNM-UHFFFAOYSA-N
MW378.82 g/mol
LogP1.53
Rot. Bonds5

About [2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 7690840) has the molecular formula C17H19ClN4O4 and a molecular weight of 378.82 g/mol. Its IUPAC name is [2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID7690840
Molecular FormulaC17H19ClN4O4
Molecular Weight378.82 g/mol
Exact Mass378.11
IUPAC Name[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCC(=O)NNC(=O)COC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl
InChIInChI=1S/C17H19ClN4O4/c1-10-4-6-13(7-5-10)8-22-16(18)15(11(2)21-22)17(25)26-9-14(24)20-19-12(3)23/h4-7H,8-9H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyICMUDIGRBGKUNM-UHFFFAOYSA-N
XLogP1.53
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355653
[2-(methylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690871
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355660
[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355652
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 55469057
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690895
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355663
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690894
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 4783599
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575765
(2-fluorophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355685

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 7690840) is [2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is CC(=O)NNC(=O)COC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl.
What is the InChIKey of [2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is ICMUDIGRBGKUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4/c1-10-4-6-13(7-5-10)8-22-16(18)15(11(2)21-22)17(25)26-9-14(24)20-19-12(3)23/h4-7H,8-9H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of [2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 378.82 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 7690840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).