4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one

C16H15ClN6O3 — CID 133405612

IUPAC4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCc1c(CNc2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)cnn1C
InChIInChI=1S/C16H15ClN6O3/c1-10-11(8-19-21(10)2)7-18-14-9-20-22(16(24)15(14)17)12-3-5-13(6-4-12)23(25)26/h3-6,8-9,18H,7H2,1-2H3
InChIKeyCUQQROLVWKJRCF-UHFFFAOYSA-N
MW374.79 g/mol
LogP2.45
Rot. Bonds5

About 4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one

4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one (PubChem CID 133405612) has the molecular formula C16H15ClN6O3 and a molecular weight of 374.79 g/mol. Its IUPAC name is 4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
PubChem CID133405612
Molecular FormulaC16H15ClN6O3
Molecular Weight374.79 g/mol
Exact Mass374.09
IUPAC Name4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
SMILESCc1c(CNc2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)cnn1C
InChIInChI=1S/C16H15ClN6O3/c1-10-11(8-19-21(10)2)7-18-14-9-20-22(16(24)15(14)17)12-3-5-13(6-4-12)23(25)26/h3-6,8-9,18H,7H2,1-2H3
InChIKeyCUQQROLVWKJRCF-UHFFFAOYSA-N
XLogP2.45
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[(2,4-dimethylphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283632
4-chloro-2-(4-nitrophenyl)-5-[(4-nitrophenyl)methylamino]pyridazin-3-one
CID 133283797
5-[(4-bromophenyl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133292929
4-chloro-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133448216
4-chloro-2-(4-nitrophenyl)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyridazin-3-one
CID 133284407
5-[(3-bromothiophen-2-yl)methylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133284598
4-chloro-5-[(2-cyclobutyloxyphenyl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133308771
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048168
4-chloro-5-[2-(2-methylpiperidin-1-yl)ethylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283244
4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one
CID 47281920
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid
CID 106034518

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one (CID 133405612) is 4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one is Cc1c(CNc2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)cnn1C.
What is the InChIKey of 4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
The InChIKey is CUQQROLVWKJRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3/c1-10-11(8-19-21(10)2)7-18-14-9-20-22(16(24)15(14)17)12-3-5-13(6-4-12)23(25)26/h3-6,8-9,18H,7H2,1-2H3.
What are the key properties of 4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one?
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one has a molecular weight of 374.79 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one is sourced from PubChem (CID 133405612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).