5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C15H16Br2N4O2 — CID 135854153

IUPAC5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C\c2cc(Br)cc(Br)c2O)n[nH]1
InChIInChI=1S/C15H16Br2N4O2/c1-15(2,3)12-6-11(19-20-12)14(23)21-18-7-8-4-9(16)5-10(17)13(8)22/h4-7,22H,1-3H3,(H,19,20)(H,21,23)/b18-7-
InChIKeyWMHFGUPECJYTGP-WSVATBPTSA-N
MW444.13 g/mol
LogP3.70
Rot. Bonds3

About 5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135854153) has the molecular formula C15H16Br2N4O2 and a molecular weight of 444.13 g/mol. Its IUPAC name is 5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135854153
Molecular FormulaC15H16Br2N4O2
Molecular Weight444.13 g/mol
Exact Mass441.96
IUPAC Name5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C\c2cc(Br)cc(Br)c2O)n[nH]1
InChIInChI=1S/C15H16Br2N4O2/c1-15(2,3)12-6-11(19-20-12)14(23)21-18-7-8-4-9(16)5-10(17)13(8)22/h4-7,22H,1-3H3,(H,19,20)(H,21,23)/b18-7-
InChIKeyWMHFGUPECJYTGP-WSVATBPTSA-N
XLogP3.70
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.13
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135854153) is 5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C\c2cc(Br)cc(Br)c2O)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is WMHFGUPECJYTGP-WSVATBPTSA-N. The full InChI is InChI=1S/C15H16Br2N4O2/c1-15(2,3)12-6-11(19-20-12)14(23)21-18-7-8-4-9(16)5-10(17)13(8)22/h4-7,22H,1-3H3,(H,19,20)(H,21,23)/b18-7-.
What are the key properties of 5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 444.13 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135854153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).