1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid

C9H14N2O2 — CID 6484132

IUPAC1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCCn1nc(C(C)C)cc1C(=O)O
InChIInChI=1S/C9H14N2O2/c1-4-11-8(9(12)13)5-7(10-11)6(2)3/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyUXYCNMJKQFUIAB-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.72
Rot. Bonds3

About 1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid

1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 6484132) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID6484132
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCCn1nc(C(C)C)cc1C(=O)O
InChIInChI=1S/C9H14N2O2/c1-4-11-8(9(12)13)5-7(10-11)6(2)3/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyUXYCNMJKQFUIAB-UHFFFAOYSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid (CID 6484132) is 1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid is CCn1nc(C(C)C)cc1C(=O)O.
What is the InChIKey of 1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is UXYCNMJKQFUIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-11-8(9(12)13)5-7(10-11)6(2)3/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid?
1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 6484132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).