6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid

C14H12N2O7S2 — CID 18972255

IUPAC6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid
SMILESCc1cc(=O)n(-c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)[nH]1
InChIInChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-7,15H,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyKENOQRCLUFMNHC-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.12
Rot. Bonds3

About 6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid

6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid (PubChem CID 18972255) has the molecular formula C14H12N2O7S2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid
PubChem CID18972255
Molecular FormulaC14H12N2O7S2
Molecular Weight384.39 g/mol
Exact Mass384.01
IUPAC Name6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid
SMILESCc1cc(=O)n(-c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)[nH]1
InChIInChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-7,15H,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyKENOQRCLUFMNHC-UHFFFAOYSA-N
XLogP1.12
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
CID 18972267
5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid
CID 54405236
sodium 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate
CID 23689400
3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19834435
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid
CID 21407676
6-(5,7-disulfonaphthalen-2-yl)oxynaphthalene-1,3-disulfonic acid
CID 166611301
5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
CID 22755159
6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid
CID 87143331
6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid
CID 163681102
2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 121297629
5-methyl-2-phenyl-1H-pyrazol-3-one
CID 67784781

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid?
The IUPAC name of 6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid (CID 18972255) is 6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid is Cc1cc(=O)n(-c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)[nH]1.
What is the InChIKey of 6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid?
The InChIKey is KENOQRCLUFMNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-7,15H,1H3,(H,18,19,20)(H,21,22,23).
What are the key properties of 6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid?
6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid has a molecular weight of 384.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 18972255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).