4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H20ClN5O — CID 23938091

IUPAC4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H20ClN5O/c1-16-22(25(32)31(30(16)2)19-8-4-3-5-9-19)27-24-21-11-7-6-10-20(21)23(28-29-24)17-12-14-18(26)15-13-17/h3-15H,1-2H3,(H,27,29)
InChIKeyHFFNJFAKCJNIMQ-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.49
Rot. Bonds4

About 4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23938091) has the molecular formula C25H20ClN5O and a molecular weight of 441.92 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID23938091
Molecular FormulaC25H20ClN5O
Molecular Weight441.92 g/mol
Exact Mass441.14
IUPAC Name4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H20ClN5O/c1-16-22(25(32)31(30(16)2)19-8-4-3-5-9-19)27-24-21-11-7-6-10-20(21)23(28-29-24)17-12-14-18(26)15-13-17/h3-15H,1-2H3,(H,27,29)
InChIKeyHFFNJFAKCJNIMQ-UHFFFAOYSA-N
XLogP5.49
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23824939
CID 175754430
CID 175754430
4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 90795843
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1H-quinoxalin-2-one
CID 102219110
4-[[5-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1401387
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291
2-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786231
4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1369600
1,5-dimethyl-2-phenyl-4-[[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]amino]pyrazol-3-one
CID 1349138
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine
CID 6407149
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-iodobenzamide
CID 39705744

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23938091) is 4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is HFFNJFAKCJNIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O/c1-16-22(25(32)31(30(16)2)19-8-4-3-5-9-19)27-24-21-11-7-6-10-20(21)23(28-29-24)17-12-14-18(26)15-13-17/h3-15H,1-2H3,(H,27,29).
What are the key properties of 4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 441.92 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23938091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).