5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid

C13H14N4O4 — CID 61461042

IUPAC5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1cccn1)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H14N4O4/c1-9(8-16-6-2-5-14-16)15-12-4-3-10(17(20)21)7-11(12)13(18)19/h2-7,9,15H,8H2,1H3,(H,18,19)
InChIKeyZLPZMFUKJJFWOZ-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.99
Rot. Bonds6

About 5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid

5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid (PubChem CID 61461042) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
PubChem CID61461042
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1cccn1)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H14N4O4/c1-9(8-16-6-2-5-14-16)15-12-4-3-10(17(20)21)7-11(12)13(18)19/h2-7,9,15H,8H2,1H3,(H,18,19)
InChIKeyZLPZMFUKJJFWOZ-UHFFFAOYSA-N
XLogP1.99
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.99
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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Related Compounds

5-fluoro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 63672825
5-nitro-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]pyridine-3-carboxamide
CID 94178450
2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 62945904
3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline
CID 104835805
6-chloro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)pyridin-2-amine
CID 113345983
N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline
CID 61482429
5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 43399527
4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61462636
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
2-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)benzoic acid
CID 60940603

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid (CID 61461042) is 5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid is CC(Cn1cccn1)Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
The InChIKey is ZLPZMFUKJJFWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-9(8-16-6-2-5-14-16)15-12-4-3-10(17(20)21)7-11(12)13(18)19/h2-7,9,15H,8H2,1H3,(H,18,19).
What are the key properties of 5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid?
5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 61461042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).