N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide

C25H25N5O3 — CID 55978347

IUPACN-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1cccc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C25H25N5O3/c31-23(12-7-18-5-8-20(9-6-18)25(33)29-21-10-11-21)26-16-19-3-1-4-22(15-19)28-24(32)17-30-14-2-13-27-30/h1-9,12-15,21H,10-11,16-17H2,(H,26,31)(H,28,32)(H,29,33)/b12-7+
InChIKeyWKQHWACLKPQEKI-KPKJPENVSA-N
MW443.51 g/mol
LogP2.74
Rot. Bonds9

About N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide (PubChem CID 55978347) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide
PubChem CID55978347
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC NameN-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1cccc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C25H25N5O3/c31-23(12-7-18-5-8-20(9-6-18)25(33)29-21-10-11-21)26-16-19-3-1-4-22(15-19)28-24(32)17-30-14-2-13-27-30/h1-9,12-15,21H,10-11,16-17H2,(H,26,31)(H,28,32)(H,29,33)/b12-7+
InChIKeyWKQHWACLKPQEKI-KPKJPENVSA-N
XLogP2.74
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide
CID 55979369
3-(cyclopropylsulfamoyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55953779
N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide
CID 92851724
N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide
CID 87037167
N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 55697987
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55954551
2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide
CID 71886224
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide
CID 55979622
3,3-diphenyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 52719151
N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide
CID 39502934
1-N-phenyl-4-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]piperidine-1,4-dicarboxamide
CID 55979110
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide (CID 55978347) is N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide is O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1cccc(NC(=O)Cn2cccn2)c1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide?
The InChIKey is WKQHWACLKPQEKI-KPKJPENVSA-N. The full InChI is InChI=1S/C25H25N5O3/c31-23(12-7-18-5-8-20(9-6-18)25(33)29-21-10-11-21)26-16-19-3-1-4-22(15-19)28-24(32)17-30-14-2-13-27-30/h1-9,12-15,21H,10-11,16-17H2,(H,26,31)(H,28,32)(H,29,33)/b12-7+.
What are the key properties of N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide has a molecular weight of 443.51 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide is sourced from PubChem (CID 55978347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).