3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid

C18H24N2O4 — CID 110447364

IUPAC3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid
SMILESCOc1cc(C(C)CC(=O)O)cc(-c2c(C)nn(C)c2C)c1OC
InChIInChI=1S/C18H24N2O4/c1-10(7-16(21)22)13-8-14(18(24-6)15(9-13)23-5)17-11(2)19-20(4)12(17)3/h8-10H,7H2,1-6H3,(H,21,22)
InChIKeyXIJKCFNWVAAFSK-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.30
Rot. Bonds6

About 3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid

3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid (PubChem CID 110447364) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid
PubChem CID110447364
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid
SMILESCOc1cc(C(C)CC(=O)O)cc(-c2c(C)nn(C)c2C)c1OC
InChIInChI=1S/C18H24N2O4/c1-10(7-16(21)22)13-8-14(18(24-6)15(9-13)23-5)17-11(2)19-20(4)12(17)3/h8-10H,7H2,1-6H3,(H,21,22)
InChIKeyXIJKCFNWVAAFSK-UHFFFAOYSA-N
XLogP3.30
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine
CID 82542007
1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanamine
CID 110447777
3-(3,4-dimethoxy-5-pyridin-3-ylphenyl)butanoic acid
CID 110447340
2,3-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde
CID 82039765
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 97209272
1-[4,5-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylmethanamine
CID 61034443
4-methoxy-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde
CID 82039757
2-[4-(2-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 82484377
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
N-[1-(2-methoxyphenyl)propan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 46963675
N-(3,4,5-trimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17499400

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid?
The IUPAC name of 3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid (CID 110447364) is 3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid.
What is the SMILES notation for 3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid?
The canonical SMILES for 3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid is COc1cc(C(C)CC(=O)O)cc(-c2c(C)nn(C)c2C)c1OC.
What is the InChIKey of 3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid?
The InChIKey is XIJKCFNWVAAFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-10(7-16(21)22)13-8-14(18(24-6)15(9-13)23-5)17-11(2)19-20(4)12(17)3/h8-10H,7H2,1-6H3,(H,21,22).
What are the key properties of 3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid?
3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid has a molecular weight of 332.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid is sourced from PubChem (CID 110447364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).