6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one

C19H14BrClN6O2 — CID 136822820

IUPAC6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NNc1nc2ccc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C19H14BrClN6O2/c1-10-15(18(29)27(26-10)13-5-3-12(21)4-6-13)9-22-25-19-23-16-7-2-11(20)8-14(16)17(28)24-19/h2-9,26H,1H3,(H2,23,24,25,28)
InChIKeyGFTPYLPBIFYQPV-UHFFFAOYSA-N
MW473.72 g/mol
LogP3.57
Rot. Bonds4

About 6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one

6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one (PubChem CID 136822820) has the molecular formula C19H14BrClN6O2 and a molecular weight of 473.72 g/mol. Its IUPAC name is 6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one
PubChem CID136822820
Molecular FormulaC19H14BrClN6O2
Molecular Weight473.72 g/mol
Exact Mass472.01
IUPAC Name6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NNc1nc2ccc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C19H14BrClN6O2/c1-10-15(18(29)27(26-10)13-5-3-12(21)4-6-13)9-22-25-19-23-16-7-2-11(20)8-14(16)17(28)24-19/h2-9,26H,1H3,(H2,23,24,25,28)
InChIKeyGFTPYLPBIFYQPV-UHFFFAOYSA-N
XLogP3.57
TPSA107.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.72
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one (CID 136822820) is 6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=NNc1nc2ccc(Br)cc2c(=O)[nH]1.
What is the InChIKey of 6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one?
The InChIKey is GFTPYLPBIFYQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN6O2/c1-10-15(18(29)27(26-10)13-5-3-12(21)4-6-13)9-22-25-19-23-16-7-2-11(20)8-14(16)17(28)24-19/h2-9,26H,1H3,(H2,23,24,25,28).
What are the key properties of 6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one?
6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one has a molecular weight of 473.72 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136822820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).