methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate

C9H13ClN2O2 — CID 70427421

IUPACmethyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)C1=C(C)N=NC1(Cl)C(C)C
InChIInChI=1S/C9H13ClN2O2/c1-5(2)9(10)7(8(13)14-4)6(3)11-12-9/h5H,1-4H3
InChIKeyMFDSWLHRNIDFAB-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.49
Rot. Bonds2

About methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate

methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate (PubChem CID 70427421) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate
PubChem CID70427421
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Namemethyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)C1=C(C)N=NC1(Cl)C(C)C
InChIInChI=1S/C9H13ClN2O2/c1-5(2)9(10)7(8(13)14-4)6(3)11-12-9/h5H,1-4H3
InChIKeyMFDSWLHRNIDFAB-UHFFFAOYSA-N
XLogP2.49
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-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 methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate (CID 70427421) is methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate is COC(=O)C1=C(C)N=NC1(Cl)C(C)C.
What is the InChIKey of methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is MFDSWLHRNIDFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-5(2)9(10)7(8(13)14-4)6(3)11-12-9/h5H,1-4H3.
What are the key properties of methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate?
methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 216.67 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 70427421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).