[[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate

C20H20N4O2 — CID 2747067

IUPAC[[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCc1ccc(Cn2nc(C(=O)ON=C(N)c3ccccc3)cc2C)cc1
InChIInChI=1S/C20H20N4O2/c1-14-8-10-16(11-9-14)13-24-15(2)12-18(22-24)20(25)26-23-19(21)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,21,23)
InChIKeyDXVPOLSKDVTFHZ-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.03
Rot. Bonds5

About [[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate

[[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate (PubChem CID 2747067) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is [[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
PubChem CID2747067
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name[[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCc1ccc(Cn2nc(C(=O)ON=C(N)c3ccccc3)cc2C)cc1
InChIInChI=1S/C20H20N4O2/c1-14-8-10-16(11-9-14)13-24-15(2)12-18(22-24)20(25)26-23-19(21)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,21,23)
InChIKeyDXVPOLSKDVTFHZ-UHFFFAOYSA-N
XLogP3.03
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of [[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate (CID 2747067) is [[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for [[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for [[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate is Cc1ccc(Cn2nc(C(=O)ON=C(N)c3ccccc3)cc2C)cc1.
What is the InChIKey of [[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is DXVPOLSKDVTFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-8-10-16(11-9-14)13-24-15(2)12-18(22-24)20(25)26-23-19(21)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,21,23).
What are the key properties of [[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
[[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 348.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 2747067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).