3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid

C11H17ClN2O2 — CID 61266698

IUPAC3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C(C)(C)C)c(C(=O)O)c1Cl
InChIInChI=1S/C11H17ClN2O2/c1-5-6-14-9(12)7(10(15)16)8(13-14)11(2,3)4/h5-6H2,1-4H3,(H,15,16)
InChIKeyZTFDAIWCJSKEGG-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.94
Rot. Bonds3

About 3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid

3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid (PubChem CID 61266698) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid
PubChem CID61266698
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid
SMILESCCCn1nc(C(C)(C)C)c(C(=O)O)c1Cl
InChIInChI=1S/C11H17ClN2O2/c1-5-6-14-9(12)7(10(15)16)8(13-14)11(2,3)4/h5-6H2,1-4H3,(H,15,16)
InChIKeyZTFDAIWCJSKEGG-UHFFFAOYSA-N
XLogP2.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
CID 2546095
1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid
CID 3791012
5-chloro-3-ethyl-1-methyl-1H-pyrazole-4-carboxylic acid
CID 2757509
3,5-diethyl-1-methyl-1H-pyrazole-4-carboxylic acid
CID 42669878
5-chloro-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 54595583
5-Fluoro-1-methyl-3-propan-2-ylpyrazole-4-carboxylic acid
CID 66677639
5-Chloro-3-(1-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid
CID 67003917
5-Chloro-3-(3-fluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carboxylic acid
CID 67003918
5-Chloro-3-(1-fluoroethyl)-1-methylpyrazole-4-carboxylic acid
CID 123456953
5-Chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 143292512
5-Chloro-1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 61264352
1-Butyl-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 61271859

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid (CID 61266698) is 3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid is CCCn1nc(C(C)(C)C)c(C(=O)O)c1Cl.
What is the InChIKey of 3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid?
The InChIKey is ZTFDAIWCJSKEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-5-6-14-9(12)7(10(15)16)8(13-14)11(2,3)4/h5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid?
3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid has a molecular weight of 244.72 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-1-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61266698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).