5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid

C8H11ClN2O2 — CID 56762721

IUPAC5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(C)c1[nH]nc(C(=O)O)c1Cl
InChIInChI=1S/C8H11ClN2O2/c1-8(2,3)6-4(9)5(7(12)13)10-11-6/h1-3H3,(H,10,11)(H,12,13)
InChIKeyQYOXWPPERBXICA-UHFFFAOYSA-N
MW202.64 g/mol
LogP2.06
Rot. Bonds1

About 5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid

5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid (PubChem CID 56762721) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is 5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid
PubChem CID56762721
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(C)c1[nH]nc(C(=O)O)c1Cl
InChIInChI=1S/C8H11ClN2O2/c1-8(2,3)6-4(9)5(7(12)13)10-11-6/h1-3H3,(H,10,11)(H,12,13)
InChIKeyQYOXWPPERBXICA-UHFFFAOYSA-N
XLogP2.06
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid (CID 56762721) is 5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid is CC(C)(C)c1[nH]nc(C(=O)O)c1Cl.
What is the InChIKey of 5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid?
The InChIKey is QYOXWPPERBXICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c1-8(2,3)6-4(9)5(7(12)13)10-11-6/h1-3H3,(H,10,11)(H,12,13).
What are the key properties of 5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid?
5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid has a molecular weight of 202.64 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 56762721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).