bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid

C20H24N6O4S — CID 163337704

IUPACbis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid
SMILESNCc1ccc(-n2cccn2)cc1.NCc1ccc(-n2cccn2)cc1.O=S(=O)(O)O
InChIInChI=1S/2C10H11N3.H2O4S/c2*11-8-9-2-4-10(5-3-9)13-7-1-6-12-13;1-5(2,3)4/h2*1-7H,8,11H2;(H2,1,2,3,4)
InChIKeyNOAJCKSXCGOLLU-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.01
Rot. Bonds4

About bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid

bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid (PubChem CID 163337704) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid.

Molecular Properties

Compound Namebis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid
PubChem CID163337704
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Namebis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid
SMILESNCc1ccc(-n2cccn2)cc1.NCc1ccc(-n2cccn2)cc1.O=S(=O)(O)O
InChIInChI=1S/2C10H11N3.H2O4S/c2*11-8-9-2-4-10(5-3-9)13-7-1-6-12-13;1-5(2,3)4/h2*1-7H,8,11H2;(H2,1,2,3,4)
InChIKeyNOAJCKSXCGOLLU-UHFFFAOYSA-N
XLogP2.01
TPSA162.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-pyrazol-1-ylphenyl)methanamine;hydrochloride
CID 52988138
1-(4-pyrazol-1-ylphenyl)propan-2-ol
CID 83675061
1-(4-prop-2-enylphenyl)pyrazole
CID 90761128
7-amino-N-[(4-pyrazol-1-ylphenyl)methyl]heptanamide;hydrochloride
CID 119725260
N-(2,6-diethylphenyl)-2-(4-pyrazol-1-ylphenyl)acetamide
CID 86997630
6-[(4-pyrazol-1-ylphenyl)methylamino]hexan-1-ol
CID 103924243
2,5-difluoro-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide
CID 22205165
4-pyrazol-1-ylbenzoate
CID 5158283
[4-(3-fluoropyrazol-1-yl)phenyl]methanamine
CID 129139637
2-[(4-pyrazol-1-ylphenyl)methylamino]propane-1,3-diol
CID 65310420
(5-pyrazol-1-yl-3-pyridinyl)methanamine;dihydrochloride
CID 121209171
1-amino-N-[(4-pyrazol-1-ylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119290430

Frequently Asked Questions

What is the IUPAC name of bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid?
The IUPAC name of bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid (CID 163337704) is bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid.
What is the SMILES notation for bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid?
The canonical SMILES for bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid is NCc1ccc(-n2cccn2)cc1.NCc1ccc(-n2cccn2)cc1.O=S(=O)(O)O.
What is the InChIKey of bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid?
The InChIKey is NOAJCKSXCGOLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11N3.H2O4S/c2*11-8-9-2-4-10(5-3-9)13-7-1-6-12-13;1-5(2,3)4/h2*1-7H,8,11H2;(H2,1,2,3,4).
What are the key properties of bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid?
bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid has a molecular weight of 444.52 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-pyrazol-1-ylphenyl)methanamine);sulfuric acid is sourced from PubChem (CID 163337704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).