2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid

C15H15N3O4 — CID 167343120

IUPAC2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1CCc1cnn(C2CC2)c1
InChIInChI=1S/C15H15N3O4/c19-15(20)14-7-13(18(21)22)4-3-11(14)2-1-10-8-16-17(9-10)12-5-6-12/h3-4,7-9,12H,1-2,5-6H2,(H,19,20)
InChIKeyAIOWYIBTLBNFJY-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.61
Rot. Bonds6

About 2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid

2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid (PubChem CID 167343120) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid
PubChem CID167343120
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1CCc1cnn(C2CC2)c1
InChIInChI=1S/C15H15N3O4/c19-15(20)14-7-13(18(21)22)4-3-11(14)2-1-10-8-16-17(9-10)12-5-6-12/h3-4,7-9,12H,1-2,5-6H2,(H,19,20)
InChIKeyAIOWYIBTLBNFJY-UHFFFAOYSA-N
XLogP2.61
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.61
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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Related Compounds

2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid
CID 103002877
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
5-nitro-2-(pyridin-4-ylmethyl)benzoic acid
CID 121325118
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728
2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116800744
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000473
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid (CID 167343120) is 2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1CCc1cnn(C2CC2)c1.
What is the InChIKey of 2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid?
The InChIKey is AIOWYIBTLBNFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c19-15(20)14-7-13(18(21)22)4-3-11(14)2-1-10-8-16-17(9-10)12-5-6-12/h3-4,7-9,12H,1-2,5-6H2,(H,19,20).
What are the key properties of 2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid?
2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid has a molecular weight of 301.30 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid is sourced from PubChem (CID 167343120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).