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

C15H17ClN2O2 — CID 107990170

IUPAC4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid
SMILESCCc1nn(C)c(CC)c1-c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-4-12-14(13(5-2)18(3)17-12)10-8-9(15(19)20)6-7-11(10)16/h6-8H,4-5H2,1-3H3,(H,19,20)
InChIKeyQULSWQBUWVRVCH-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.56
Rot. Bonds4

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

4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid (PubChem CID 107990170) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid
PubChem CID107990170
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid
SMILESCCc1nn(C)c(CC)c1-c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-4-12-14(13(5-2)18(3)17-12)10-8-9(15(19)20)6-7-11(10)16/h6-8H,4-5H2,1-3H3,(H,19,20)
InChIKeyQULSWQBUWVRVCH-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-2-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid
CID 107990171
4-chloro-3-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid
CID 114024744
4-chloro-3-ethylbenzoic acid
CID 21412279
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanone
CID 114977887
1-(5-bromo-2-chlorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114980376
1-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanone
CID 82541185
3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde
CID 106888497
2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline
CID 107627272
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
(E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid
CID 110447033
3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid
CID 107957714
3-chloro-4-(1-ethyl-3-methylpyrazol-4-yl)benzoic acid
CID 81308147

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid (CID 107990170) is 4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid is CCc1nn(C)c(CC)c1-c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid?
The InChIKey is QULSWQBUWVRVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-4-12-14(13(5-2)18(3)17-12)10-8-9(15(19)20)6-7-11(10)16/h6-8H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 4-chloro-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid?
4-chloro-3-(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-3-(3,5-diethyl-1-methylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 107990170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).