5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide

C16H19ClN4O — CID 5342724

IUPAC5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(C(C)(C)C)[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4O/c1-10(11-5-7-12(17)8-6-11)18-21-15(22)13-9-14(20-19-13)16(2,3)4/h5-9H,1-4H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyATPNSJUBZJIWMS-VCHYOVAHSA-N
MW318.81 g/mol
LogP3.51
Rot. Bonds3

About 5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 5342724) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID5342724
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(C(C)(C)C)[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4O/c1-10(11-5-7-12(17)8-6-11)18-21-15(22)13-9-14(20-19-13)16(2,3)4/h5-9H,1-4H3,(H,19,20)(H,21,22)/b18-10+
InChIKeyATPNSJUBZJIWMS-VCHYOVAHSA-N
XLogP3.51
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.51
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-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide (CID 5342724) is 5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide is C/C(=N\NC(=O)c1cc(C(C)(C)C)[nH]n1)c1ccc(Cl)cc1.
What is the InChIKey of 5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is ATPNSJUBZJIWMS-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-10(11-5-7-12(17)8-6-11)18-21-15(22)13-9-14(20-19-13)16(2,3)4/h5-9H,1-4H3,(H,19,20)(H,21,22)/b18-10+.
What are the key properties of 5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 318.81 g/mol, XLogP of 3.51, 3 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-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5342724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).