2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid

C12H9BrClN3O4 — CID 107186596

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
SMILESCc1nn(-c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)c(C)c1Br
InChIInChI=1S/C12H9BrClN3O4/c1-5-10(13)6(2)16(15-5)11-8(12(18)19)3-7(17(20)21)4-9(11)14/h3-4H,1-2H3,(H,18,19)
InChIKeyWDHOEZGTHLGZSY-UHFFFAOYSA-N
MW374.58 g/mol
LogP3.51
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid (PubChem CID 107186596) has the molecular formula C12H9BrClN3O4 and a molecular weight of 374.58 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
PubChem CID107186596
Molecular FormulaC12H9BrClN3O4
Molecular Weight374.58 g/mol
Exact Mass372.95
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
SMILESCc1nn(-c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)c(C)c1Br
InChIInChI=1S/C12H9BrClN3O4/c1-5-10(13)6(2)16(15-5)11-8(12(18)19)3-7(17(20)21)4-9(11)14/h3-4H,1-2H3,(H,18,19)
InChIKeyWDHOEZGTHLGZSY-UHFFFAOYSA-N
XLogP3.51
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-3,5-dimethylpyrazol-1-yl)-(2-chloro-5-nitrophenyl)methanone
CID 603525
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381162
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid
CID 55107471
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
CID 55080397
4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
CID 66093297
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-5-nitropyridine
CID 62475881
3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190895
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857201
3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190829
3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
CID 107191183

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid (CID 107186596) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid is Cc1nn(-c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid?
The InChIKey is WDHOEZGTHLGZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O4/c1-5-10(13)6(2)16(15-5)11-8(12(18)19)3-7(17(20)21)4-9(11)14/h3-4H,1-2H3,(H,18,19).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid has a molecular weight of 374.58 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid is sourced from PubChem (CID 107186596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).