5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid

C18H19N3O7S — CID 160787817

IUPAC5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid
SMILESCC1(C(=O)O)C=C(N)C=C(C(=O)O)C1.O=S(=O)(O)c1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C9H8N2O3S.C9H11NO4/c12-15(13,14)8-3-1-2-7(6-8)9-4-5-10-11-9;1-9(8(13)14)3-5(7(11)12)2-6(10)4-9/h1-6H,(H,10,11)(H,12,13,14);2,4H,3,10H2,1H3,(H,11,12)(H,13,14)
InChIKeySBLBPYTWRWDLJI-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.66
Rot. Bonds4

About 5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid

5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid (PubChem CID 160787817) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is 5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid
PubChem CID160787817
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid
SMILESCC1(C(=O)O)C=C(N)C=C(C(=O)O)C1.O=S(=O)(O)c1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C9H8N2O3S.C9H11NO4/c12-15(13,14)8-3-1-2-7(6-8)9-4-5-10-11-9;1-9(8(13)14)3-5(7(11)12)2-6(10)4-9/h1-6H,(H,10,11)(H,12,13,14);2,4H,3,10H2,1H3,(H,11,12)(H,13,14)
InChIKeySBLBPYTWRWDLJI-UHFFFAOYSA-N
XLogP1.66
TPSA183.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid?
The IUPAC name of 5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid (CID 160787817) is 5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid.
What is the SMILES notation for 5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid?
The canonical SMILES for 5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid is CC1(C(=O)O)C=C(N)C=C(C(=O)O)C1.O=S(=O)(O)c1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of 5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid?
The InChIKey is SBLBPYTWRWDLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S.C9H11NO4/c12-15(13,14)8-3-1-2-7(6-8)9-4-5-10-11-9;1-9(8(13)14)3-5(7(11)12)2-6(10)4-9/h1-6H,(H,10,11)(H,12,13,14);2,4H,3,10H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid?
5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid has a molecular weight of 421.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;3-(1H-pyrazol-5-yl)benzenesulfonic acid is sourced from PubChem (CID 160787817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).