1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid

C12H13N3O2 — CID 61266867

IUPAC1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(-c2cccnc2)n1
InChIInChI=1S/C12H13N3O2/c1-2-6-15-8-10(12(16)17)11(14-15)9-4-3-5-13-7-9/h3-5,7-8H,2,6H2,1H3,(H,16,17)
InChIKeyFZDSQAPCZJWYOY-UHFFFAOYSA-N
MW231.26 g/mol
LogP2.05
Rot. Bonds4

About 1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid

1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid (PubChem CID 61266867) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid
PubChem CID61266867
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(-c2cccnc2)n1
InChIInChI=1S/C12H13N3O2/c1-2-6-15-8-10(12(16)17)11(14-15)9-4-3-5-13-7-9/h3-5,7-8H,2,6H2,1H3,(H,16,17)
InChIKeyFZDSQAPCZJWYOY-UHFFFAOYSA-N
XLogP2.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid (CID 61266867) is 1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid is CCCn1cc(C(=O)O)c(-c2cccnc2)n1.
What is the InChIKey of 1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid?
The InChIKey is FZDSQAPCZJWYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-6-15-8-10(12(16)17)11(14-15)9-4-3-5-13-7-9/h3-5,7-8H,2,6H2,1H3,(H,16,17).
What are the key properties of 1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid?
1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid has a molecular weight of 231.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61266867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).