3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide

C21H22N4O2 — CID 135497985

IUPAC3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccccc2O)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-21(2,3)19-13-17(25(24-19)16-10-5-4-6-11-16)20(27)23-22-14-15-9-7-8-12-18(15)26/h4-14,26H,1-3H3,(H,23,27)/b22-14+
InChIKeyAONUIEAVNIKLDQ-HYARGMPZSA-N
MW362.43 g/mol
LogP3.64
Rot. Bonds4

About 3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide

3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide (PubChem CID 135497985) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
PubChem CID135497985
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccccc2O)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-21(2,3)19-13-17(25(24-19)16-10-5-4-6-11-16)20(27)23-22-14-15-9-7-8-12-18(15)26/h4-14,26H,1-3H3,(H,23,27)/b22-14+
InChIKeyAONUIEAVNIKLDQ-HYARGMPZSA-N
XLogP3.64
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide (CID 135497985) is 3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2ccccc2O)n(-c2ccccc2)n1.
What is the InChIKey of 3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The InChIKey is AONUIEAVNIKLDQ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-21(2,3)19-13-17(25(24-19)16-10-5-4-6-11-16)20(27)23-22-14-15-9-7-8-12-18(15)26/h4-14,26H,1-3H3,(H,23,27)/b22-14+.
What are the key properties of 3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 135497985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).