[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid

C19H17N5O2S — CID 66806225

IUPAC[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid
SMILESCc1cc(Nc2nc(-c3ccccc3)nc3cc(CS(=O)O)ccc23)n[nH]1
InChIInChI=1S/C19H17N5O2S/c1-12-9-17(24-23-12)21-19-15-8-7-13(11-27(25)26)10-16(15)20-18(22-19)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,25,26)(H2,20,21,22,23,24)
InChIKeyHIQKARALLVGJBM-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.79
Rot. Bonds5

About [4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid

[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid (PubChem CID 66806225) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is [4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid
PubChem CID66806225
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid
SMILESCc1cc(Nc2nc(-c3ccccc3)nc3cc(CS(=O)O)ccc23)n[nH]1
InChIInChI=1S/C19H17N5O2S/c1-12-9-17(24-23-12)21-19-15-8-7-13(11-27(25)26)10-16(15)20-18(22-19)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,25,26)(H2,20,21,22,23,24)
InChIKeyHIQKARALLVGJBM-UHFFFAOYSA-N
XLogP3.79
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid?
The IUPAC name of [4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid (CID 66806225) is [4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid.
What is the SMILES notation for [4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid?
The canonical SMILES for [4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid is Cc1cc(Nc2nc(-c3ccccc3)nc3cc(CS(=O)O)ccc23)n[nH]1.
What is the InChIKey of [4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid?
The InChIKey is HIQKARALLVGJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-12-9-17(24-23-12)21-19-15-8-7-13(11-27(25)26)10-16(15)20-18(22-19)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,25,26)(H2,20,21,22,23,24).
What are the key properties of [4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid?
[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid has a molecular weight of 379.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylquinazolin-7-yl]methanesulfinic acid is sourced from PubChem (CID 66806225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).