4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide

C20H16ClN3O2 — CID 78905806

IUPAC4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCn1cc(C(=O)C=Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)cn1
InChIInChI=1S/C20H16ClN3O2/c1-24-13-16(12-22-24)19(25)10-5-14-3-2-4-18(11-14)23-20(26)15-6-8-17(21)9-7-15/h2-13H,1H3,(H,23,26)
InChIKeyUWCZPPSKSYZAJQ-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.22
Rot. Bonds5

About 4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide

4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide (PubChem CID 78905806) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide
PubChem CID78905806
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCn1cc(C(=O)C=Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)cn1
InChIInChI=1S/C20H16ClN3O2/c1-24-13-16(12-22-24)19(25)10-5-14-3-2-4-18(11-14)23-20(26)15-6-8-17(21)9-7-15/h2-13H,1H3,(H,23,26)
InChIKeyUWCZPPSKSYZAJQ-UHFFFAOYSA-N
XLogP4.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide
CID 76877942
4-chloro-N-[3-[(E)-3-hydroxyprop-1-enyl]phenyl]benzamide
CID 67712313
N-[3-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 2832490
4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide
CID 177378529
(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 47079831
1-methyl-N-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 18146246
N-[3-(dimethylamino)phenyl]-1-methylpyrazole-4-carboxamide
CID 110461785
N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39678520
(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 17022978
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
1-methyl-N-(3-pyrrol-1-ylphenyl)pyrazole-4-carboxamide
CID 110471452
4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide
CID 3092314

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide (CID 78905806) is 4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide is Cn1cc(C(=O)C=Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)cn1.
What is the InChIKey of 4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide?
The InChIKey is UWCZPPSKSYZAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c1-24-13-16(12-22-24)19(25)10-5-14-3-2-4-18(11-14)23-20(26)15-6-8-17(21)9-7-15/h2-13H,1H3,(H,23,26).
What are the key properties of 4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide?
4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide has a molecular weight of 365.82 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 78905806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).