5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide

C17H22N4O — CID 5409281

IUPAC5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide
SMILESC/C(Cc1ccccc1)=N\NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C17H22N4O/c1-12(10-13-8-6-5-7-9-13)18-21-16(22)14-11-15(20-19-14)17(2,3)4/h5-9,11H,10H2,1-4H3,(H,19,20)(H,21,22)/b18-12+
InChIKeyAROYDNBSQKOFAL-LDADJPATSA-N
MW298.39 g/mol
LogP3.06
Rot. Bonds4

About 5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 5409281) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID5409281
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide
SMILESC/C(Cc1ccccc1)=N\NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C17H22N4O/c1-12(10-13-8-6-5-7-9-13)18-21-16(22)14-11-15(20-19-14)17(2,3)4/h5-9,11H,10H2,1-4H3,(H,19,20)(H,21,22)/b18-12+
InChIKeyAROYDNBSQKOFAL-LDADJPATSA-N
XLogP3.06
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.06
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 5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide (CID 5409281) is 5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide is C/C(Cc1ccccc1)=N\NC(=O)c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of 5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is AROYDNBSQKOFAL-LDADJPATSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12(10-13-8-6-5-7-9-13)18-21-16(22)14-11-15(20-19-14)17(2,3)4/h5-9,11H,10H2,1-4H3,(H,19,20)(H,21,22)/b18-12+.
What are the key properties of 5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-1-phenylpropan-2-ylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5409281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).