2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid

C12H10ClN3O4 — CID 104825630

IUPAC2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid
SMILESCc1c(Cl)cnn1Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H10ClN3O4/c1-7-9(13)5-14-15(7)6-8-3-2-4-10(16(19)20)11(8)12(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyGKBASICXABHTJZ-UHFFFAOYSA-N
MW295.68 g/mol
LogP2.50
Rot. Bonds4

About 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid

2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid (PubChem CID 104825630) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid
PubChem CID104825630
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid
SMILESCc1c(Cl)cnn1Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H10ClN3O4/c1-7-9(13)5-14-15(7)6-8-3-2-4-10(16(19)20)11(8)12(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyGKBASICXABHTJZ-UHFFFAOYSA-N
XLogP2.50
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 52.50
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

2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline
CID 107351940
2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid
CID 104825592
2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 104825617
2-chloro-6-nitrobenzoic acid
CID 170923318
2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 104825593
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 62054202
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitrobenzoic acid
CID 104825886
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825249
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 102959385

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid (CID 104825630) is 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid is Cc1c(Cl)cnn1Cc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid?
The InChIKey is GKBASICXABHTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-7-9(13)5-14-15(7)6-8-3-2-4-10(16(19)20)11(8)12(17)18/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid?
2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid has a molecular weight of 295.68 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).