1-methylpyrazole-4-carboxylate

C5H5N2O2- — CID 6979031

IUPAC1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)[O-])cn1
InChIInChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)/p-1
InChIKeyUPPPWUOZCSMDTR-UHFFFAOYSA-M
MW125.11 g/mol
LogP-1.22
Rot. Bonds1

About 1-methylpyrazole-4-carboxylate

1-methylpyrazole-4-carboxylate (PubChem CID 6979031) has the molecular formula C5H5N2O2- and a molecular weight of 125.11 g/mol. Its IUPAC name is 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name1-methylpyrazole-4-carboxylate
PubChem CID6979031
Molecular FormulaC5H5N2O2-
Molecular Weight125.11 g/mol
Exact Mass125.04
IUPAC Name1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)[O-])cn1
InChIInChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)/p-1
InChIKeyUPPPWUOZCSMDTR-UHFFFAOYSA-M
XLogP-1.22
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.11
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-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

Related Compounds

fluoromethane;1-methylpyrazole-4-carboxamide
CID 158051819
2-methyl-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 79190260
1-methyl-N-(trifluoromethyl)pyrazole-4-carboxamide
CID 91041717
1-methyl-N-propan-2-ylpyrazole-4-carboxamide;molecular hydrogen
CID 169175366
2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one
CID 127017336
2-amino-1-(1-methylpyrazol-4-yl)propan-1-one
CID 82595197
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methylpyrazole-4-carboxamide
CID 107846469
3-amino-1-(1-methylpyrazol-4-yl)propan-1-one
CID 82416925
2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid
CID 79728820
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
2-(methylamino)-1-(1-methylpyrazol-4-yl)ethanone
CID 82595196

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrazole-4-carboxylate?
The IUPAC name of 1-methylpyrazole-4-carboxylate (CID 6979031) is 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 1-methylpyrazole-4-carboxylate?
The canonical SMILES for 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)[O-])cn1.
What is the InChIKey of 1-methylpyrazole-4-carboxylate?
The InChIKey is UPPPWUOZCSMDTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)/p-1.
What are the key properties of 1-methylpyrazole-4-carboxylate?
1-methylpyrazole-4-carboxylate has a molecular weight of 125.11 g/mol, XLogP of -1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 6979031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).