4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid

C25H30N2O4 — CID 110076723

IUPAC4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid
SMILESCCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OC)n(CCCC)n1
InChIInChI=1S/C25H30N2O4/c1-4-6-14-27-22(19-10-8-9-11-23(19)30-3)17-21(26-27)20-16-18(25(28)29)12-13-24(20)31-15-7-5-2/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,28,29)
InChIKeyHQPPDHMAGFRWQK-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.90
Rot. Bonds11

About 4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid

4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid (PubChem CID 110076723) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid
PubChem CID110076723
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid
SMILESCCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OC)n(CCCC)n1
InChIInChI=1S/C25H30N2O4/c1-4-6-14-27-22(19-10-8-9-11-23(19)30-3)17-21(26-27)20-16-18(25(28)29)12-13-24(20)31-15-7-5-2/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,28,29)
InChIKeyHQPPDHMAGFRWQK-UHFFFAOYSA-N
XLogP5.90
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid
CID 129457366
4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid
CID 110076714
3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid
CID 110077623
2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
CID 110160776
3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methoxybenzoic acid
CID 71561776
4-[5-(2-ethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
CID 110160796
2-[4-methoxy-3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenyl]acetic acid
CID 110160779
3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid
CID 124955370
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
CID 71561775
3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid
CID 110076737
3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid
CID 129455672
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
CID 129453632

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid (CID 110076723) is 4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid is CCCCOc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2OC)n(CCCC)n1.
What is the InChIKey of 4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid?
The InChIKey is HQPPDHMAGFRWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-4-6-14-27-22(19-10-8-9-11-23(19)30-3)17-21(26-27)20-16-18(25(28)29)12-13-24(20)31-15-7-5-2/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,28,29).
What are the key properties of 4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid?
4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid has a molecular weight of 422.53 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 110076723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).