N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide

C23H22N4O2 — CID 92851724

IUPACN-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H22N4O2/c28-22(24-14-18-15-25-27(16-18)21-4-2-1-3-5-21)13-8-17-6-9-19(10-7-17)23(29)26-20-11-12-20/h1-10,13,15-16,20H,11-12,14H2,(H,24,28)(H,26,29)/b13-8+
InChIKeyRQQCCOZAXWACKH-MDWZMJQESA-N
MW386.46 g/mol
LogP3.09
Rot. Bonds7

About N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide (PubChem CID 92851724) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide
PubChem CID92851724
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H22N4O2/c28-22(24-14-18-15-25-27(16-18)21-4-2-1-3-5-21)13-8-17-6-9-19(10-7-17)23(29)26-20-11-12-20/h1-10,13,15-16,20H,11-12,14H2,(H,24,28)(H,26,29)/b13-8+
InChIKeyRQQCCOZAXWACKH-MDWZMJQESA-N
XLogP3.09
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.09
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

4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 86968616
N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 55697987
4-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35504342
N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide
CID 91944049
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 24617872
3-(cyclopropylamino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 61259059
(E)-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrazin-2-ylprop-2-enamide
CID 75363591
N-cyclopropyl-4-[(E)-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzamide
CID 35561461
N-cyclopropyl-4-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 78854415
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 42033430
N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide
CID 55978347
N-[(1-phenylpyrazol-4-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 17483211

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide (CID 92851724) is N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide is O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide?
The InChIKey is RQQCCOZAXWACKH-MDWZMJQESA-N. The full InChI is InChI=1S/C23H22N4O2/c28-22(24-14-18-15-25-27(16-18)21-4-2-1-3-5-21)13-8-17-6-9-19(10-7-17)23(29)26-20-11-12-20/h1-10,13,15-16,20H,11-12,14H2,(H,24,28)(H,26,29)/b13-8+.
What are the key properties of N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide has a molecular weight of 386.46 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide is sourced from PubChem (CID 92851724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).