methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate

C9H13N3O3 — CID 59773568

IUPACmethyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C(C)C)n[nH]1
InChIInChI=1S/C9H13N3O3/c1-5(2)8(13)10-7-4-6(11-12-7)9(14)15-3/h4-5H,1-3H3,(H2,10,11,12,13)
InChIKeyZJMAKNOQYUSLPN-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.79
Rot. Bonds3

About methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate

methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate (PubChem CID 59773568) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate
PubChem CID59773568
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Namemethyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C(C)C)n[nH]1
InChIInChI=1S/C9H13N3O3/c1-5(2)8(13)10-7-4-6(11-12-7)9(14)15-3/h4-5H,1-3H3,(H2,10,11,12,13)
InChIKeyZJMAKNOQYUSLPN-UHFFFAOYSA-N
XLogP0.79
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-(2-methylpropanoylamino)-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 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate (CID 59773568) is methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(NC(=O)C(C)C)n[nH]1.
What is the InChIKey of methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate?
The InChIKey is ZJMAKNOQYUSLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5(2)8(13)10-7-4-6(11-12-7)9(14)15-3/h4-5H,1-3H3,(H2,10,11,12,13).
What are the key properties of methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate?
methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpropanoylamino)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 59773568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).