3-methylpyrazole-1-carboxylate

C5H5N2O2- — CID 152767702

IUPAC3-methylpyrazole-1-carboxylate
SMILESCc1ccn(C(=O)[O-])n1
InChIInChI=1S/C5H6N2O2/c1-4-2-3-7(6-4)5(8)9/h2-3H,1H3,(H,8,9)/p-1
InChIKeyJUMVRMAJYJPEKH-UHFFFAOYSA-M
MW125.11 g/mol
LogP-0.62
Rot. Bonds

About 3-methylpyrazole-1-carboxylate

3-methylpyrazole-1-carboxylate (PubChem CID 152767702) has the molecular formula C5H5N2O2- and a molecular weight of 125.11 g/mol. Its IUPAC name is 3-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Name3-methylpyrazole-1-carboxylate
PubChem CID152767702
Molecular FormulaC5H5N2O2-
Molecular Weight125.11 g/mol
Exact Mass125.04
IUPAC Name3-methylpyrazole-1-carboxylate
SMILESCc1ccn(C(=O)[O-])n1
InChIInChI=1S/C5H6N2O2/c1-4-2-3-7(6-4)5(8)9/h2-3H,1H3,(H,8,9)/p-1
InChIKeyJUMVRMAJYJPEKH-UHFFFAOYSA-M
XLogP-0.62
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.11
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylpyrazole-1-carboxylate?
The IUPAC name of 3-methylpyrazole-1-carboxylate (CID 152767702) is 3-methylpyrazole-1-carboxylate.
What is the SMILES notation for 3-methylpyrazole-1-carboxylate?
The canonical SMILES for 3-methylpyrazole-1-carboxylate is Cc1ccn(C(=O)[O-])n1.
What is the InChIKey of 3-methylpyrazole-1-carboxylate?
The InChIKey is JUMVRMAJYJPEKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N2O2/c1-4-2-3-7(6-4)5(8)9/h2-3H,1H3,(H,8,9)/p-1.
What are the key properties of 3-methylpyrazole-1-carboxylate?
3-methylpyrazole-1-carboxylate has a molecular weight of 125.11 g/mol, XLogP of -0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrazole-1-carboxylate is sourced from PubChem (CID 152767702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).