2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol

C21H18N6O — CID 135801864

IUPAC2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol
SMILESCc1cc(-c2ccccc2)n(-c2cc(/C(=N/N)c3ccccc3O)ncn2)n1
InChIInChI=1S/C21H18N6O/c1-14-11-18(15-7-3-2-4-8-15)27(26-14)20-12-17(23-13-24-20)21(25-22)16-9-5-6-10-19(16)28/h2-13,28H,22H2,1H3/b25-21+
InChIKeyMYIUTGOUCWLGPM-NJNXFGOHSA-N
MW370.42 g/mol
LogP3.05
Rot. Bonds4

About 2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol

2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol (PubChem CID 135801864) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol.

Molecular Properties

Compound Name2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol
PubChem CID135801864
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol
SMILESCc1cc(-c2ccccc2)n(-c2cc(/C(=N/N)c3ccccc3O)ncn2)n1
InChIInChI=1S/C21H18N6O/c1-14-11-18(15-7-3-2-4-8-15)27(26-14)20-12-17(23-13-24-20)21(25-22)16-9-5-6-10-19(16)28/h2-13,28H,22H2,1H3/b25-21+
InChIKeyMYIUTGOUCWLGPM-NJNXFGOHSA-N
XLogP3.05
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol?
The IUPAC name of 2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol (CID 135801864) is 2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol.
What is the SMILES notation for 2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol?
The canonical SMILES for 2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol is Cc1cc(-c2ccccc2)n(-c2cc(/C(=N/N)c3ccccc3O)ncn2)n1.
What is the InChIKey of 2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol?
The InChIKey is MYIUTGOUCWLGPM-NJNXFGOHSA-N. The full InChI is InChI=1S/C21H18N6O/c1-14-11-18(15-7-3-2-4-8-15)27(26-14)20-12-17(23-13-24-20)21(25-22)16-9-5-6-10-19(16)28/h2-13,28H,22H2,1H3/b25-21+.
What are the key properties of 2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol?
2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol has a molecular weight of 370.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]carbonohydrazonoyl]phenol is sourced from PubChem (CID 135801864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).