4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid

C15H17ClN2O2 — CID 107990171

IUPAC4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid
SMILESCCc1nn(C)c(CC)c1-c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C15H17ClN2O2/c1-4-12-14(13(5-2)18(3)17-12)11-8-9(16)6-7-10(11)15(19)20/h6-8H,4-5H2,1-3H3,(H,19,20)
InChIKeyYXGVPOMBSMSQGF-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.56
Rot. Bonds4

About 4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid

4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid (PubChem CID 107990171) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid
PubChem CID107990171
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid
SMILESCCc1nn(C)c(CC)c1-c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C15H17ClN2O2/c1-4-12-14(13(5-2)18(3)17-12)11-8-9(16)6-7-10(11)15(19)20/h6-8H,4-5H2,1-3H3,(H,19,20)
InChIKeyYXGVPOMBSMSQGF-UHFFFAOYSA-N
XLogP3.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid
CID 107990170
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanone
CID 114977887
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
4-chloro-2-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]benzoic acid
CID 167793892
[3-(3,5-diethyl-1-methylpyrazol-4-yl)-4-fluorophenyl]methanamine
CID 82703216
4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 106954926
1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylic acid
CID 82297656
5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117416117
N-(5-chloro-2-fluorophenyl)-2-(3,5-diethyl-1-methylpyrazol-4-yl)acetamide
CID 122145361
2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 107076819
4-chloro-2-[4-(hydroxymethyl)phenyl]benzoic acid
CID 53225386
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid?
The IUPAC name of 4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid (CID 107990171) is 4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid is CCc1nn(C)c(CC)c1-c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid?
The InChIKey is YXGVPOMBSMSQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-4-12-14(13(5-2)18(3)17-12)11-8-9(16)6-7-10(11)15(19)20/h6-8H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid?
4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid has a molecular weight of 292.77 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 107990171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).