7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid

C14H14N4O3S — CID 142894207

IUPAC7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid
SMILESCc1nn(-c2ccc3ccc(S(=O)(=O)O)cc3c2)c(N)c1N
InChIInChI=1S/C14H14N4O3S/c1-8-13(15)14(16)18(17-8)11-4-2-9-3-5-12(22(19,20)21)7-10(9)6-11/h2-7H,15-16H2,1H3,(H,19,20,21)
InChIKeyJIHQCSXVVZOYMW-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.75
Rot. Bonds2

About 7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid

7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid (PubChem CID 142894207) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid
PubChem CID142894207
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid
SMILESCc1nn(-c2ccc3ccc(S(=O)(=O)O)cc3c2)c(N)c1N
InChIInChI=1S/C14H14N4O3S/c1-8-13(15)14(16)18(17-8)11-4-2-9-3-5-12(22(19,20)21)7-10(9)6-11/h2-7H,15-16H2,1H3,(H,19,20,21)
InChIKeyJIHQCSXVVZOYMW-UHFFFAOYSA-N
XLogP1.75
TPSA124.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.75
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

1-(3-chlorophenyl)-3-methylpyrazole-4,5-diamine
CID 10513268
CID 87753732
CID 87753732
2-amino-5-[5-amino-3-methyl-4-(methylamino)pyrazol-1-yl]benzenesulfonic acid
CID 142894230
2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
CID 136593881
2-[[5-amino-3-methyl-1-(3-sulfophenyl)pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 136795257
2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
CID 136502805
naphthalene-2-sulfonic acid
CID 8420
methanesulfonic acid;naphthalene-2-sulfonic acid
CID 87841078
anthracene-2,6-disulfonic acid;bis(guanidine)
CID 175713431
CID 87937963
CID 87937963
tetracene-2-sulfonic acid
CID 21483873
naphthalene-2,3,6-trisulfonic acid
CID 42609669

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid?
The IUPAC name of 7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid (CID 142894207) is 7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid?
The canonical SMILES for 7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid is Cc1nn(-c2ccc3ccc(S(=O)(=O)O)cc3c2)c(N)c1N.
What is the InChIKey of 7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid?
The InChIKey is JIHQCSXVVZOYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-8-13(15)14(16)18(17-8)11-4-2-9-3-5-12(22(19,20)21)7-10(9)6-11/h2-7H,15-16H2,1H3,(H,19,20,21).
What are the key properties of 7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid?
7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid has a molecular weight of 318.36 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,5-diamino-3-methylpyrazol-1-yl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 142894207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).