2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one

C25H22F2N4O2 — CID 58567633

IUPAC2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one
SMILESCc1c(C(=O)CC/C=C/c2ccc3ncncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C25H22F2N4O2/c1-16-24(25(33)31(30(16)2)14-18-7-9-20(26)21(27)12-18)23(32)6-4-3-5-17-8-10-22-19(11-17)13-28-15-29-22/h3,5,7-13,15H,4,6,14H2,1-2H3/b5-3+
InChIKeyKFTUUFKPMLULRU-HWKANZROSA-N
MW448.47 g/mol
LogP4.44
Rot. Bonds7

About 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one

2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one (PubChem CID 58567633) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one
PubChem CID58567633
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one
SMILESCc1c(C(=O)CC/C=C/c2ccc3ncncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C25H22F2N4O2/c1-16-24(25(33)31(30(16)2)14-18-7-9-20(26)21(27)12-18)23(32)6-4-3-5-17-8-10-22-19(11-17)13-28-15-29-22/h3,5,7-13,15H,4,6,14H2,1-2H3/b5-3+
InChIKeyKFTUUFKPMLULRU-HWKANZROSA-N
XLogP4.44
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one with MolForge

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-1-(3-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24812719
3-(2-aminoquinazolin-6-yl)-1-(2-cyclopentylethyl)-4-methylpyridin-2(1H)-one
CID 24879305
(4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 46883808
3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11711497
3-(2-aminoquinazolin-6-yl)-1-(4-fluoro-3-methylphenyl)-4-methylpyridin-2(1H)-one
CID 24879243
3-(2-aminoquinazolin-6-yl)-4-methyl-1-phenylpyridin-2(1H)-one
CID 24879306
3-(2-aminoquinazolin-6-yl)-1-(4-tert-butylphenyl)-4-methylpyridin-2(1H)-one
CID 24879307
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24879308
3-(2-aminoquinazolin-6-yl)-1-(3-fluoro-4-methylphenyl)-4-methylpyridin-2(1H)-one
CID 24879311
1-(4-acetylphenyl)-3-(2-aminoquinazolin-6-yl)-4-methylpyridin-2(1H)-one
CID 24879366
2-[(3,4-difluorophenyl)methyl]-6-methoxy-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-3-oxopyridazine-4-carboxamide
CID 53497134
N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362497

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one (CID 58567633) is 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one is Cc1c(C(=O)CC/C=C/c2ccc3ncncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one?
The InChIKey is KFTUUFKPMLULRU-HWKANZROSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-16-24(25(33)31(30(16)2)14-18-7-9-20(26)21(27)12-18)23(32)6-4-3-5-17-8-10-22-19(11-17)13-28-15-29-22/h3,5,7-13,15H,4,6,14H2,1-2H3/b5-3+.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one?
2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one has a molecular weight of 448.47 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-1,5-dimethyl-4-[(E)-5-quinazolin-6-ylpent-4-enoyl]pyrazol-3-one is sourced from PubChem (CID 58567633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).