N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C15H18N4O — CID 5403039

IUPACN-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(C(C)C)[nH]n1)c1ccccc1
InChIInChI=1S/C15H18N4O/c1-10(2)13-9-14(18-17-13)15(20)19-16-11(3)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,17,18)(H,19,20)/b16-11+
InChIKeyNLFZDJHJEDTVJV-LFIBNONCSA-N
MW270.34 g/mol
LogP2.69
Rot. Bonds4

About N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide

N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 5403039) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID5403039
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC NameN-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(C(C)C)[nH]n1)c1ccccc1
InChIInChI=1S/C15H18N4O/c1-10(2)13-9-14(18-17-13)15(20)19-16-11(3)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,17,18)(H,19,20)/b16-11+
InChIKeyNLFZDJHJEDTVJV-LFIBNONCSA-N
XLogP2.69
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 5403039) is N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide is C/C(=N\NC(=O)c1cc(C(C)C)[nH]n1)c1ccccc1.
What is the InChIKey of N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is NLFZDJHJEDTVJV-LFIBNONCSA-N. The full InChI is InChI=1S/C15H18N4O/c1-10(2)13-9-14(18-17-13)15(20)19-16-11(3)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,17,18)(H,19,20)/b16-11+.
What are the key properties of N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 270.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-phenylethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5403039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).