4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid

C12H10ClN3O4 — CID 840121

IUPAC4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid
SMILESCc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H10ClN3O4/c1-7-10(13)11(16(19)20)14-15(7)6-8-2-4-9(5-3-8)12(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyRPDSHNBIFOPINO-UHFFFAOYSA-N
MW295.68 g/mol
LogP2.50
Rot. Bonds4

About 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid

4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid (PubChem CID 840121) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid
PubChem CID840121
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid
SMILESCc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H10ClN3O4/c1-7-10(13)11(16(19)20)14-15(7)6-8-2-4-9(5-3-8)12(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyRPDSHNBIFOPINO-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid (CID 840121) is 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid is Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid?
The InChIKey is RPDSHNBIFOPINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-7-10(13)11(16(19)20)14-15(7)6-8-2-4-9(5-3-8)12(17)18/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid?
4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic 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 4-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 840121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).