4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C27H23FN4O2 — CID 46557225

IUPAC4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23FN4O2/c1-29-27(34)21-10-7-19(8-11-21)9-16-25(33)30-17-22-18-32(24-5-3-2-4-6-24)31-26(22)20-12-14-23(28)15-13-20/h2-16,18H,17H2,1H3,(H,29,34)(H,30,33)/b16-9+
InChIKeyWJIYPOPGJMDDJB-CXUHLZMHSA-N
MW454.51 g/mol
LogP4.37
Rot. Bonds7

About 4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 46557225) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID46557225
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23FN4O2/c1-29-27(34)21-10-7-19(8-11-21)9-16-25(33)30-17-22-18-32(24-5-3-2-4-6-24)31-26(22)20-12-14-23(28)15-13-20/h2-16,18H,17H2,1H3,(H,29,34)(H,30,33)/b16-9+
InChIKeyWJIYPOPGJMDDJB-CXUHLZMHSA-N
XLogP4.37
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.37
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

(E)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(furan-2-yl)prop-2-enamide
CID 27173171
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-6-methylpyridine-3-carboxamide
CID 46511717
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2423996
2-(5-acetyl-2-methoxyphenyl)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide
CID 24504119
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 7924061
3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide
CID 60555560
3-fluoro-N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]benzamide
CID 24551889
3-ethyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 8589814
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
CID 19290323
N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 42889854

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 46557225) is 4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is WJIYPOPGJMDDJB-CXUHLZMHSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-29-27(34)21-10-7-19(8-11-21)9-16-25(33)30-17-22-18-32(24-5-3-2-4-6-24)31-26(22)20-12-14-23(28)15-13-20/h2-16,18H,17H2,1H3,(H,29,34)(H,30,33)/b16-9+.
What are the key properties of 4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 454.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 46557225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).