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

C15H17ClN4O — CID 5343132

IUPAC5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C\c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C15H17ClN4O/c1-15(2,3)13-8-12(18-19-13)14(21)20-17-9-10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H,18,19)(H,20,21)/b17-9-
InChIKeyLARPKMACZZTYGZ-MFOYZWKCSA-N
MW304.78 g/mol
LogP3.12
Rot. Bonds3

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

5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 5343132) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID5343132
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C\c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C15H17ClN4O/c1-15(2,3)13-8-12(18-19-13)14(21)20-17-9-10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H,18,19)(H,20,21)/b17-9-
InChIKeyLARPKMACZZTYGZ-MFOYZWKCSA-N
XLogP3.12
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.12
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-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 5343132) is 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C\c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is LARPKMACZZTYGZ-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-15(2,3)13-8-12(18-19-13)14(21)20-17-9-10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H,18,19)(H,20,21)/b17-9-.
What are the key properties of 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 3.12, 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-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5343132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).