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

C9H13ClN2O2 — CID 83705085

IUPAC4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCCc1c(Cl)c(C(=O)O)nn1C(C)C
InChIInChI=1S/C9H13ClN2O2/c1-4-6-7(10)8(9(13)14)11-12(6)5(2)3/h5H,4H2,1-3H3,(H,13,14)
InChIKeyLZVSKCPXIMHSPR-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.38
Rot. Bonds3

About 4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid

4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 83705085) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID83705085
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCCc1c(Cl)c(C(=O)O)nn1C(C)C
InChIInChI=1S/C9H13ClN2O2/c1-4-6-7(10)8(9(13)14)11-12(6)5(2)3/h5H,4H2,1-3H3,(H,13,14)
InChIKeyLZVSKCPXIMHSPR-UHFFFAOYSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-4-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 105450680
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ethane;5-ethyl-1,4-dimethylpyrazole-3-carboxylic acid
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1-(3,5-diethyl-1-propan-2-ylpyrazol-4-yl)propan-1-one
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4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid
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5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid
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(4-chloro-5-ethyl-1-methylpyrazol-3-yl)-piperazin-1-ylmethanone
CID 82512006
5-ethyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 55029871
5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117246764
4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid
CID 170913368
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
CID 62060762
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CID 105465044

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid (CID 83705085) is 4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid is CCc1c(Cl)c(C(=O)O)nn1C(C)C.
What is the InChIKey of 4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is LZVSKCPXIMHSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-4-6-7(10)8(9(13)14)11-12(6)5(2)3/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid?
4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 216.67 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethyl-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83705085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).