3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid

C16H18N2O3 — CID 69313692

IUPAC3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid
SMILESCC(C)n1nc(C=CC(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C16H18N2O3/c1-12(2)18-15(10-14(17-18)8-9-16(19)20)21-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyNDOPDSVWOMKHMF-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.14
Rot. Bonds6

About 3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid

3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid (PubChem CID 69313692) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid
PubChem CID69313692
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid
SMILESCC(C)n1nc(C=CC(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C16H18N2O3/c1-12(2)18-15(10-14(17-18)8-9-16(19)20)21-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyNDOPDSVWOMKHMF-UHFFFAOYSA-N
XLogP3.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid 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 3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid (CID 69313692) is 3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid is CC(C)n1nc(C=CC(=O)O)cc1OCc1ccccc1.
What is the InChIKey of 3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid?
The InChIKey is NDOPDSVWOMKHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(2)18-15(10-14(17-18)8-9-16(19)20)21-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,19,20).
What are the key properties of 3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid?
3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenylmethoxy-1-propan-2-ylpyrazol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 69313692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).