2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one

C16H12ClN5O4 — CID 135849767

IUPAC2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2Cl)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H12ClN5O4/c1-9-15(16(24)21(20-9)13-5-3-2-4-11(13)17)19-18-12-8-10(22(25)26)6-7-14(12)23/h2-8,20,23H,1H3/b19-18+
InChIKeyHPSMKIZVASHUBK-VHEBQXMUSA-N
MW373.76 g/mol
LogP4.16
Rot. Bonds4

About 2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one

2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135849767) has the molecular formula C16H12ClN5O4 and a molecular weight of 373.76 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
PubChem CID135849767
Molecular FormulaC16H12ClN5O4
Molecular Weight373.76 g/mol
Exact Mass373.06
IUPAC Name2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2Cl)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H12ClN5O4/c1-9-15(16(24)21(20-9)13-5-3-2-4-11(13)17)19-18-12-8-10(22(25)26)6-7-14(12)23/h2-8,20,23H,1H3/b19-18+
InChIKeyHPSMKIZVASHUBK-VHEBQXMUSA-N
XLogP4.16
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (CID 135849767) is 2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2Cl)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is HPSMKIZVASHUBK-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H12ClN5O4/c1-9-15(16(24)21(20-9)13-5-3-2-4-11(13)17)19-18-12-8-10(22(25)26)6-7-14(12)23/h2-8,20,23H,1H3/b19-18+.
What are the key properties of 2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 373.76 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135849767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).