4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid

C15H16N4O5 — CID 1258014

IUPAC4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid
SMILESCc1nn(CC(=O)NCc2ccc(C(=O)O)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O5/c1-9-14(19(23)24)10(2)18(17-9)8-13(20)16-7-11-3-5-12(6-4-11)15(21)22/h3-6H,7-8H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyNWRUYIGOZOMNJE-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.42
Rot. Bonds6

About 4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid

4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 1258014) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid
PubChem CID1258014
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid
SMILESCc1nn(CC(=O)NCc2ccc(C(=O)O)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O5/c1-9-14(19(23)24)10(2)18(17-9)8-13(20)16-7-11-3-5-12(6-4-11)15(21)22/h3-6H,7-8H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyNWRUYIGOZOMNJE-UHFFFAOYSA-N
XLogP1.42
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid (CID 1258014) is 4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid is Cc1nn(CC(=O)NCc2ccc(C(=O)O)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is NWRUYIGOZOMNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-9-14(19(23)24)10(2)18(17-9)8-13(20)16-7-11-3-5-12(6-4-11)15(21)22/h3-6H,7-8H2,1-2H3,(H,16,20)(H,21,22).
What are the key properties of 4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 332.32 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 1258014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).