3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid

C15H15N3O3 — CID 76906079

IUPAC3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCn1nccc1C(=O)NCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H15N3O3/c1-18-13(7-8-17-18)15(21)16-10-12-4-2-3-11(9-12)5-6-14(19)20/h2-9H,10H2,1H3,(H,16,21)(H,19,20)
InChIKeySGLSJGYWWHDRKO-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.45
Rot. Bonds5

About 3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76906079) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76906079
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCn1nccc1C(=O)NCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H15N3O3/c1-18-13(7-8-17-18)15(21)16-10-12-4-2-3-11(9-12)5-6-14(19)20/h2-9H,10H2,1H3,(H,16,21)(H,19,20)
InChIKeySGLSJGYWWHDRKO-UHFFFAOYSA-N
XLogP1.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906046
3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
CID 60894251
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide
CID 76977810
N-[(4-hydroxyphenyl)methyl]-2-methylpyrazole-3-carboxamide
CID 113228891
3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906056
2-methyl-N-(1H-pyrrol-3-ylmethyl)pyrazole-3-carboxamide
CID 106385466
N-[[4-(dimethylamino)phenyl]methyl]-2-methylpyrazole-3-carboxamide
CID 110467140
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949663
3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906033
N-(1-benzofuran-3-ylmethyl)-2-methylpyrazole-3-carboxamide
CID 136525744
2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 174965768

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76906079) is 3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid is Cn1nccc1C(=O)NCc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is SGLSJGYWWHDRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-18-13(7-8-17-18)15(21)16-10-12-4-2-3-11(9-12)5-6-14(19)20/h2-9H,10H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).