4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid

C13H13N3O2 — CID 82795830

IUPAC4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1-n1ccc(C2CC2)n1
InChIInChI=1S/C13H13N3O2/c14-10-4-3-9(13(17)18)7-12(10)16-6-5-11(15-16)8-1-2-8/h3-8H,1-2,14H2,(H,17,18)
InChIKeyPVBSJUAKKSGNAO-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.03
Rot. Bonds3

About 4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid

4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid (PubChem CID 82795830) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid
PubChem CID82795830
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1-n1ccc(C2CC2)n1
InChIInChI=1S/C13H13N3O2/c14-10-4-3-9(13(17)18)7-12(10)16-6-5-11(15-16)8-1-2-8/h3-8H,1-2,14H2,(H,17,18)
InChIKeyPVBSJUAKKSGNAO-UHFFFAOYSA-N
XLogP2.03
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid (CID 82795830) is 4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid is Nc1ccc(C(=O)O)cc1-n1ccc(C2CC2)n1.
What is the InChIKey of 4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid?
The InChIKey is PVBSJUAKKSGNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-10-4-3-9(13(17)18)7-12(10)16-6-5-11(15-16)8-1-2-8/h3-8H,1-2,14H2,(H,17,18).
What are the key properties of 4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid?
4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid has a molecular weight of 243.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 82795830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).