4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide

C14H14N4O2 — CID 61000886

IUPAC4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide
SMILESNC(=O)c1ccc(/C=C/C(=O)NCc2cn[nH]c2)cc1
InChIInChI=1S/C14H14N4O2/c15-14(20)12-4-1-10(2-5-12)3-6-13(19)16-7-11-8-17-18-9-11/h1-6,8-9H,7H2,(H2,15,20)(H,16,19)(H,17,18)/b6-3+
InChIKeyBUCSWTFXVDFKLT-ZZXKWVIFSA-N
MW270.29 g/mol
LogP0.84
Rot. Bonds5

About 4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide

4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide (PubChem CID 61000886) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide
PubChem CID61000886
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide
SMILESNC(=O)c1ccc(/C=C/C(=O)NCc2cn[nH]c2)cc1
InChIInChI=1S/C14H14N4O2/c15-14(20)12-4-1-10(2-5-12)3-6-13(19)16-7-11-8-17-18-9-11/h1-6,8-9H,7H2,(H2,15,20)(H,16,19)(H,17,18)/b6-3+
InChIKeyBUCSWTFXVDFKLT-ZZXKWVIFSA-N
XLogP0.84
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 61000049
N-(1H-pyrazol-4-ylmethyl)but-2-enamide
CID 76864423
(E)-3-(2,4-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 54896919
4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982080
4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide
CID 115672232
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide
CID 58248643
4-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60736168
(E)-3-(4-aminophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 114181941
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
CID 33097751
4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107831861
4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide
CID 77109915

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide?
The IUPAC name of 4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide (CID 61000886) is 4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide.
What is the SMILES notation for 4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide?
The canonical SMILES for 4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide is NC(=O)c1ccc(/C=C/C(=O)NCc2cn[nH]c2)cc1.
What is the InChIKey of 4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide?
The InChIKey is BUCSWTFXVDFKLT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H14N4O2/c15-14(20)12-4-1-10(2-5-12)3-6-13(19)16-7-11-8-17-18-9-11/h1-6,8-9H,7H2,(H2,15,20)(H,16,19)(H,17,18)/b6-3+.
What are the key properties of 4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide?
4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide has a molecular weight of 270.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide is sourced from PubChem (CID 61000886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).