2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid

C13H13N3O5 — CID 116800805

IUPAC2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
SMILESCCCn1cc(Oc2ccc(C(=O)O)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H13N3O5/c1-2-5-15-8-10(7-14-15)21-9-3-4-11(13(17)18)12(6-9)16(19)20/h3-4,6-8H,2,5H2,1H3,(H,17,18)
InChIKeyFFUNGCUGQQJSCP-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.69
Rot. Bonds6

About 2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid

2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid (PubChem CID 116800805) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
PubChem CID116800805
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
SMILESCCCn1cc(Oc2ccc(C(=O)O)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H13N3O5/c1-2-5-15-8-10(7-14-15)21-9-3-4-11(13(17)18)12(6-9)16(19)20/h3-4,6-8H,2,5H2,1H3,(H,17,18)
InChIKeyFFUNGCUGQQJSCP-UHFFFAOYSA-N
XLogP2.69
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
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

2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 116803992
2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116800744
3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
CID 116800786
3-methyl-2-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 107112612
4-(1-propylpyrazol-4-yl)oxythiophene-2-carboxylic acid
CID 116801908
N-[[2-methyl-4-(1-propylpyrazol-4-yl)oxyphenyl]methyl]ethanamine
CID 116802284
1-[5-(1-propylpyrazol-4-yl)oxy-2-pyridinyl]propan-1-one
CID 116801615
2-fluoro-5-[(1-propylpyrazol-4-yl)oxymethyl]benzoic acid
CID 107881276
1-[2-(1-propylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 116801605
4-amino-N,N-dimethyl-2-(1-propylpyrazol-4-yl)oxybenzamide
CID 116800467
[2-bromo-4-(1-propylpyrazol-4-yl)oxyphenyl]methanamine
CID 107275288
5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid
CID 114896196

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid?
The IUPAC name of 2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid (CID 116800805) is 2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid.
What is the SMILES notation for 2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid?
The canonical SMILES for 2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid is CCCn1cc(Oc2ccc(C(=O)O)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of 2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid?
The InChIKey is FFUNGCUGQQJSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-5-15-8-10(7-14-15)21-9-3-4-11(13(17)18)12(6-9)16(19)20/h3-4,6-8H,2,5H2,1H3,(H,17,18).
What are the key properties of 2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid?
2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid has a molecular weight of 291.26 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid is sourced from PubChem (CID 116800805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).