1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid

C12H13N3O2 — CID 61265090

IUPAC1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(-c2ccncc2)n1
InChIInChI=1S/C12H13N3O2/c1-8(2)15-7-10(12(16)17)11(14-15)9-3-5-13-6-4-9/h3-8H,1-2H3,(H,16,17)
InChIKeyFQVDGNNEVLSZCY-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.22
Rot. Bonds3

About 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid

1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid (PubChem CID 61265090) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid
PubChem CID61265090
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(-c2ccncc2)n1
InChIInChI=1S/C12H13N3O2/c1-8(2)15-7-10(12(16)17)11(14-15)9-3-5-13-6-4-9/h3-8H,1-2H3,(H,16,17)
InChIKeyFQVDGNNEVLSZCY-UHFFFAOYSA-N
XLogP2.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid (CID 61265090) is 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid is CC(C)n1cc(C(=O)O)c(-c2ccncc2)n1.
What is the InChIKey of 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid?
The InChIKey is FQVDGNNEVLSZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8(2)15-7-10(12(16)17)11(14-15)9-3-5-13-6-4-9/h3-8H,1-2H3,(H,16,17).
What are the key properties of 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid?
1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61265090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).