3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid

C15H16N2O6 — CID 171896606

IUPAC3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCOC(=O)CC(O)C(O)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C15H16N2O6/c1-23-13(19)7-12(18)14(20)9-4-2-8(3-5-9)10-6-11(15(21)22)17-16-10/h2-6,12,14,18,20H,7H2,1H3,(H,16,17)(H,21,22)
InChIKeyHMNREPFFBRZGBL-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.73
Rot. Bonds6

About 3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 171896606) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID171896606
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCOC(=O)CC(O)C(O)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C15H16N2O6/c1-23-13(19)7-12(18)14(20)9-4-2-8(3-5-9)10-6-11(15(21)22)17-16-10/h2-6,12,14,18,20H,7H2,1H3,(H,16,17)(H,21,22)
InChIKeyHMNREPFFBRZGBL-UHFFFAOYSA-N
XLogP0.73
TPSA132.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117373000
methyl (3S)-3-phenyl-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propanoate
CID 25358277
3-[4-(2-hydroxypropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117367670
3-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]phenyl]-1H-pyrazole-5-carboxylic acid
CID 171887649
methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
CID 171895821
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155
3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117419278
methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171896348
3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117383204
3-[4-(1-methoxycyclopropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111288
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 171896606) is 3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid is COC(=O)CC(O)C(O)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1.
What is the InChIKey of 3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is HMNREPFFBRZGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-23-13(19)7-12(18)14(20)9-4-2-8(3-5-9)10-6-11(15(21)22)17-16-10/h2-6,12,14,18,20H,7H2,1H3,(H,16,17)(H,21,22).
What are the key properties of 3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 320.30 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 171896606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).