methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate

C8H8N2O3 — CID 169484983

IUPACmethyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1C#CCO
InChIInChI=1S/C8H8N2O3/c1-13-8(12)7-6(3-2-4-11)5-9-10-7/h5,11H,4H2,1H3,(H,9,10)
InChIKeyXHCGNTVQPKRTLS-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.46
Rot. Bonds1

About methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate

methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate (PubChem CID 169484983) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate
PubChem CID169484983
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Namemethyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1C#CCO
InChIInChI=1S/C8H8N2O3/c1-13-8(12)7-6(3-2-4-11)5-9-10-7/h5,11H,4H2,1H3,(H,9,10)
InChIKeyXHCGNTVQPKRTLS-UHFFFAOYSA-N
XLogP-0.46
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-(3-hydroxyprop-1-ynyl)-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

Related Compounds

methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate
CID 170464268
2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
CID 83876349
3-(5-methyl-1H-pyrazol-4-yl)prop-2-yn-1-ol
CID 169484630
methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
CID 70096824
methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate
CID 154947792
methyl 4-but-1-ynyl-1H-indazole-7-carboxylate
CID 166161913
3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid
CID 83885715
methyl 4-(2-piperazin-1-ylethyl)-1H-pyrazole-5-carboxylate
CID 83898084
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-1H-pyrazole-5-carboxylate
CID 171866089
methyl 4-pyridin-3-yl-1H-pyrazole-5-carboxylate
CID 14171451
methyl 4-(3-methylpyrazin-2-yl)-1H-pyrazole-5-carboxylate
CID 138493445
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate (CID 169484983) is methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1C#CCO.
What is the InChIKey of methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate?
The InChIKey is XHCGNTVQPKRTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-13-8(12)7-6(3-2-4-11)5-9-10-7/h5,11H,4H2,1H3,(H,9,10).
What are the key properties of methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate?
methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate has a molecular weight of 180.16 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 169484983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).