[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate

C14H13ClN2O4 — CID 12912180

IUPAC[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
SMILESCOC(=O)Oc1c(C(=O)c2ccccc2Cl)c(C)nn1C
InChIInChI=1S/C14H13ClN2O4/c1-8-11(12(18)9-6-4-5-7-10(9)15)13(17(2)16-8)21-14(19)20-3/h4-7H,1-3H3
InChIKeyHMINNBAKWQOFKM-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.76
Rot. Bonds3

About [4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate

[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate (PubChem CID 12912180) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is [4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate.

Molecular Properties

Compound Name[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
PubChem CID12912180
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
SMILESCOC(=O)Oc1c(C(=O)c2ccccc2Cl)c(C)nn1C
InChIInChI=1S/C14H13ClN2O4/c1-8-11(12(18)9-6-4-5-7-10(9)15)13(17(2)16-8)21-14(19)20-3/h4-7H,1-3H3
InChIKeyHMINNBAKWQOFKM-UHFFFAOYSA-N
XLogP2.76
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate 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 [4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate?
The IUPAC name of [4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate (CID 12912180) is [4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate.
What is the SMILES notation for [4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate?
The canonical SMILES for [4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate is COC(=O)Oc1c(C(=O)c2ccccc2Cl)c(C)nn1C.
What is the InChIKey of [4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate?
The InChIKey is HMINNBAKWQOFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-8-11(12(18)9-6-4-5-7-10(9)15)13(17(2)16-8)21-14(19)20-3/h4-7H,1-3H3.
What are the key properties of [4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate?
[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate has a molecular weight of 308.72 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate is sourced from PubChem (CID 12912180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).