(E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid

C14H13N3O3 — CID 60941126

IUPAC(E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccccc1Cn1cccn1
InChIInChI=1S/C14H13N3O3/c18-13(6-7-14(19)20)16-12-5-2-1-4-11(12)10-17-9-3-8-15-17/h1-9H,10H2,(H,16,18)(H,19,20)/b7-6+
InChIKeyGTMAGYZLAAVGRY-VOTSOKGWSA-N
MW271.28 g/mol
LogP1.51
Rot. Bonds5

About (E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid

(E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid (PubChem CID 60941126) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid
PubChem CID60941126
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccccc1Cn1cccn1
InChIInChI=1S/C14H13N3O3/c18-13(6-7-14(19)20)16-12-5-2-1-4-11(12)10-17-9-3-8-15-17/h1-9H,10H2,(H,16,18)(H,19,20)/b7-6+
InChIKeyGTMAGYZLAAVGRY-VOTSOKGWSA-N
XLogP1.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.51
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

(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
2-amino-4-methyl-N-[2-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 43705539
(2S,3S)-2-amino-3-methyl-N-[2-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 61179643
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
2-(butan-2-ylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 60852301
2-nitro-N-[2-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 43068749
2-(1-aminocyclobutyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 79843343
4-amino-N-[2-(pyrazol-1-ylmethyl)phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 62687600
3-cyclohexyl-N-[2-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 46427586
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
2-(2,4-dimethylquinolin-3-yl)-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 55643238
5-phenyl-N-[2-(pyrazol-1-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 56797332

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid (CID 60941126) is (E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccccc1Cn1cccn1.
What is the InChIKey of (E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid?
The InChIKey is GTMAGYZLAAVGRY-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-13(6-7-14(19)20)16-12-5-2-1-4-11(12)10-17-9-3-8-15-17/h1-9H,10H2,(H,16,18)(H,19,20)/b7-6+.
What are the key properties of (E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid?
(E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid has a molecular weight of 271.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid is sourced from PubChem (CID 60941126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).