3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide

C21H22N4O3 — CID 135515715

IUPAC3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-21(2,3)19-12-17(25(24-19)15-7-5-4-6-8-15)20(28)23-22-13-14-9-10-16(26)11-18(14)27/h4-13,26-27H,1-3H3,(H,23,28)/b22-13+
InChIKeyOFAMTOLWXDCYMV-LPYMAVHISA-N
MW378.43 g/mol
LogP3.34
Rot. Bonds4

About 3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide

3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide (PubChem CID 135515715) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
PubChem CID135515715
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-21(2,3)19-12-17(25(24-19)15-7-5-4-6-8-15)20(28)23-22-13-14-9-10-16(26)11-18(14)27/h4-13,26-27H,1-3H3,(H,23,28)/b22-13+
InChIKeyOFAMTOLWXDCYMV-LPYMAVHISA-N
XLogP3.34
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide (CID 135515715) is 3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)n(-c2ccccc2)n1.
What is the InChIKey of 3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The InChIKey is OFAMTOLWXDCYMV-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(2,3)19-12-17(25(24-19)15-7-5-4-6-8-15)20(28)23-22-13-14-9-10-16(26)11-18(14)27/h4-13,26-27H,1-3H3,(H,23,28)/b22-13+.
What are the key properties of 3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 135515715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).