4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid

C14H18N2O7S2 — CID 22755175

IUPAC4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
SMILESCCCCCc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C14H18N2O7S2/c1-2-3-4-5-10-8-14(17)16(15-10)12-7-6-11(24(18,19)20)9-13(12)25(21,22)23/h6-9,15H,2-5H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyGKMXMIUYRPYYDV-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.39
Rot. Bonds7

About 4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid

4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid (PubChem CID 22755175) has the molecular formula C14H18N2O7S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
PubChem CID22755175
Molecular FormulaC14H18N2O7S2
Molecular Weight390.44 g/mol
Exact Mass390.06
IUPAC Name4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
SMILESCCCCCc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C14H18N2O7S2/c1-2-3-4-5-10-8-14(17)16(15-10)12-7-6-11(24(18,19)20)9-13(12)25(21,22)23/h6-9,15H,2-5H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyGKMXMIUYRPYYDV-UHFFFAOYSA-N
XLogP1.39
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 54373489
disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
CID 173452161
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one
CID 18780322
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid
CID 21407676
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
CID 88791795
CID 88791795
sodium 4-sulfo-3-tridecylphenolate
CID 101301492

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
The IUPAC name of 4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid (CID 22755175) is 4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
The canonical SMILES for 4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid is CCCCCc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
The InChIKey is GKMXMIUYRPYYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7S2/c1-2-3-4-5-10-8-14(17)16(15-10)12-7-6-11(24(18,19)20)9-13(12)25(21,22)23/h6-9,15H,2-5H2,1H3,(H,18,19,20)(H,21,22,23).
What are the key properties of 4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid?
4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid has a molecular weight of 390.44 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid is sourced from PubChem (CID 22755175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).