methyl 4-chloro-1H-pyrazole-5-carboxylate

C5H5ClN2O2 — CID 7147513

IUPACmethyl 4-chloro-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1Cl
InChIInChI=1S/C5H5ClN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
InChIKeyAQUQWWCPNUDMIX-UHFFFAOYSA-N
MW160.56 g/mol
LogP0.85
Rot. Bonds1

About methyl 4-chloro-1H-pyrazole-5-carboxylate

methyl 4-chloro-1H-pyrazole-5-carboxylate (PubChem CID 7147513) has the molecular formula C5H5ClN2O2 and a molecular weight of 160.56 g/mol. Its IUPAC name is methyl 4-chloro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1H-pyrazole-5-carboxylate
PubChem CID7147513
Molecular FormulaC5H5ClN2O2
Molecular Weight160.56 g/mol
Exact Mass160.00
IUPAC Namemethyl 4-chloro-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1Cl
InChIInChI=1S/C5H5ClN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
InChIKeyAQUQWWCPNUDMIX-UHFFFAOYSA-N
XLogP0.85
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.56
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-chloro-1H-pyrazole-5-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 4-chloro-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-1H-pyrazole-5-carboxylate (CID 7147513) is methyl 4-chloro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1Cl.
What is the InChIKey of methyl 4-chloro-1H-pyrazole-5-carboxylate?
The InChIKey is AQUQWWCPNUDMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8).
What are the key properties of methyl 4-chloro-1H-pyrazole-5-carboxylate?
methyl 4-chloro-1H-pyrazole-5-carboxylate has a molecular weight of 160.56 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 7147513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).