2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid

C13H14N4O4 — CID 103247141

IUPAC2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1c(CNCCn2cccn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c18-13(19)12-10(3-1-4-11(12)17(20)21)9-14-6-8-16-7-2-5-15-16/h1-5,7,14H,6,8-9H2,(H,18,19)
InChIKeyFOZQRRSTOBAAHP-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.28
Rot. Bonds7

About 2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid

2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid (PubChem CID 103247141) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid
PubChem CID103247141
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1c(CNCCn2cccn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c18-13(19)12-10(3-1-4-11(12)17(20)21)9-14-6-8-16-7-2-5-15-16/h1-5,7,14H,6,8-9H2,(H,18,19)
InChIKeyFOZQRRSTOBAAHP-UHFFFAOYSA-N
XLogP1.28
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61069254
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid
CID 104825592
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096
N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 114381510
2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 104825617
2-(2-nitrophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 41419267

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid?
The IUPAC name of 2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid (CID 103247141) is 2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid.
What is the SMILES notation for 2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid?
The canonical SMILES for 2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid is O=C(O)c1c(CNCCn2cccn2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid?
The InChIKey is FOZQRRSTOBAAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-13(19)12-10(3-1-4-11(12)17(20)21)9-14-6-8-16-7-2-5-15-16/h1-5,7,14H,6,8-9H2,(H,18,19).
What are the key properties of 2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid?
2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid is sourced from PubChem (CID 103247141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).