4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

C23H21ClN4O2 — CID 86968616

IUPAC4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H21ClN4O2/c24-19-6-10-21(11-7-19)28-15-17(14-26-28)13-25-22(29)12-3-16-1-4-18(5-2-16)23(30)27-20-8-9-20/h1-7,10-12,14-15,20H,8-9,13H2,(H,25,29)(H,27,30)/b12-3+
InChIKeyKNTVHIUJCFYETH-KGVSQERTSA-N
MW420.90 g/mol
LogP3.75
Rot. Bonds7

About 4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (PubChem CID 86968616) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
PubChem CID86968616
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H21ClN4O2/c24-19-6-10-21(11-7-19)28-15-17(14-26-28)13-25-22(29)12-3-16-1-4-18(5-2-16)23(30)27-20-8-9-20/h1-7,10-12,14-15,20H,8-9,13H2,(H,25,29)(H,27,30)/b12-3+
InChIKeyKNTVHIUJCFYETH-KGVSQERTSA-N
XLogP3.75
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.75
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

N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide
CID 92851724
(E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 86968467
4-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35504342
N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 55697987
4-(4-bromopyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]benzamide
CID 46438180
N-cyclopropyl-4-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 78854415
4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
N-cyclopropyl-4-[(E)-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzamide
CID 35561461
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
3-(4-chlorophenyl)-N-[2-(cyclopropylamino)ethyl]prop-2-enamide
CID 76948159
N-cyclopropyl-4-[(E)-3-oxo-3-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methylamino]prop-1-enyl]benzamide
CID 55978347
N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide
CID 91944049

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (CID 86968616) is 4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The InChIKey is KNTVHIUJCFYETH-KGVSQERTSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-19-6-10-21(11-7-19)28-15-17(14-26-28)13-25-22(29)12-3-16-1-4-18(5-2-16)23(30)27-20-8-9-20/h1-7,10-12,14-15,20H,8-9,13H2,(H,25,29)(H,27,30)/b12-3+.
What are the key properties of 4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide has a molecular weight of 420.90 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 86968616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).