5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid

C18H23ClN2O4 — CID 70850461

IUPAC5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid
SMILESCCCCOc1cc(OCCCC)c(-c2[nH]ncc2C(=O)O)cc1Cl
InChIInChI=1S/C18H23ClN2O4/c1-3-5-7-24-15-10-16(25-8-6-4-2)14(19)9-12(15)17-13(18(22)23)11-20-21-17/h9-11H,3-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyMSPQJKLLHZZHFN-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.79
Rot. Bonds10

About 5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid

5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 70850461) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is 5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid
PubChem CID70850461
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid
SMILESCCCCOc1cc(OCCCC)c(-c2[nH]ncc2C(=O)O)cc1Cl
InChIInChI=1S/C18H23ClN2O4/c1-3-5-7-24-15-10-16(25-8-6-4-2)14(19)9-12(15)17-13(18(22)23)11-20-21-17/h9-11H,3-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyMSPQJKLLHZZHFN-UHFFFAOYSA-N
XLogP4.79
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone
CID 58879171
1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane
CID 90872761
5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 135732771
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2,4-dibutoxy-5-chlorobenzaldehyde
CID 164897800
2-[4-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetic acid
CID 90823093
2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid
CID 71053481
4-acetamido-5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-1,2-oxazole-3-carboxamide
CID 71272950
2-butoxy-4-hydroxybenzoic acid
CID 70316659
2-pentoxyterephthalic acid
CID 86182031
2-octadecoxyterephthalic acid
CID 142668937

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid (CID 70850461) is 5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid is CCCCOc1cc(OCCCC)c(-c2[nH]ncc2C(=O)O)cc1Cl.
What is the InChIKey of 5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is MSPQJKLLHZZHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-3-5-7-24-15-10-16(25-8-6-4-2)14(19)9-12(15)17-13(18(22)23)11-20-21-17/h9-11H,3-8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid?
5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 366.85 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dibutoxy-5-chlorophenyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 70850461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).