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

C24H25ClN2O3 — CID 3368676

IUPAC[1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCc1ccc(C(=O)C(C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C24H25ClN2O3/c1-4-8-18-11-13-20(14-12-18)22(28)17(3)30-24(29)21-16(2)26-27(23(21)25)15-19-9-6-5-7-10-19/h5-7,9-14,17H,4,8,15H2,1-3H3
InChIKeyLKWZTTUWOTYRQE-UHFFFAOYSA-N
MW424.93 g/mol
LogP5.27
Rot. Bonds8

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

[1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 3368676) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is [1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID3368676
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name[1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCc1ccc(C(=O)C(C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C24H25ClN2O3/c1-4-8-18-11-13-20(14-12-18)22(28)17(3)30-24(29)21-16(2)26-27(23(21)25)15-19-9-6-5-7-10-19/h5-7,9-14,17H,4,8,15H2,1-3H3
InChIKeyLKWZTTUWOTYRQE-UHFFFAOYSA-N
XLogP5.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-oxo-1-(4-propylphenyl)propan-2-yl] 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

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 3368676) is [1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is CCCc1ccc(C(=O)C(C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1.
What is the InChIKey of [1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is LKWZTTUWOTYRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-4-8-18-11-13-20(14-12-18)22(28)17(3)30-24(29)21-16(2)26-27(23(21)25)15-19-9-6-5-7-10-19/h5-7,9-14,17H,4,8,15H2,1-3H3.
What are the key properties of [1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 424.93 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-propylphenyl)propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 3368676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).