4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one

C19H13BrN6O3S — CID 3931564

IUPAC4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C19H13BrN6O3S/c1-11-17(23-22-14-7-5-13(20)6-8-14)18(27)25(24-11)19-21-16(10-30-19)12-3-2-4-15(9-12)26(28)29/h2-10,24H,1H3/b23-22+
InChIKeyNIICOYREYSMDGE-GHVJWSGMSA-N
MW485.32 g/mol
LogP5.68
Rot. Bonds5

About 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one

4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (PubChem CID 3931564) has the molecular formula C19H13BrN6O3S and a molecular weight of 485.32 g/mol. Its IUPAC name is 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
PubChem CID3931564
Molecular FormulaC19H13BrN6O3S
Molecular Weight485.32 g/mol
Exact Mass484.00
IUPAC Name4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C19H13BrN6O3S/c1-11-17(23-22-14-7-5-13(20)6-8-14)18(27)25(24-11)19-21-16(10-30-19)12-3-2-4-15(9-12)26(28)29/h2-10,24H,1H3/b23-22+
InChIKeyNIICOYREYSMDGE-GHVJWSGMSA-N
XLogP5.68
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.32
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (CID 3931564) is 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1/N=N/c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
The InChIKey is NIICOYREYSMDGE-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H13BrN6O3S/c1-11-17(23-22-14-7-5-13(20)6-8-14)18(27)25(24-11)19-21-16(10-30-19)12-3-2-4-15(9-12)26(28)29/h2-10,24H,1H3/b23-22+.
What are the key properties of 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?
4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one has a molecular weight of 485.32 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 3931564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).