N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C20H28N4O2 — CID 135693595

IUPACN-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]1
InChIInChI=1S/C20H28N4O2/c1-12-8-16(23-22-12)18(26)24-21-11-13-9-14(19(2,3)4)17(25)15(10-13)20(5,6)7/h8-11,25H,1-7H3,(H,22,23)(H,24,26)/b21-11-
InChIKeyCEAWQWWVOBUDFC-NHDPSOOVSA-N
MW356.47 g/mol
LogP3.78
Rot. Bonds3

About N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 135693595) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID135693595
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC NameN-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]1
InChIInChI=1S/C20H28N4O2/c1-12-8-16(23-22-12)18(26)24-21-11-13-9-14(19(2,3)4)17(25)15(10-13)20(5,6)7/h8-11,25H,1-7H3,(H,22,23)(H,24,26)/b21-11-
InChIKeyCEAWQWWVOBUDFC-NHDPSOOVSA-N
XLogP3.78
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 135693595) is N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]1.
What is the InChIKey of N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is CEAWQWWVOBUDFC-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-12-8-16(23-22-12)18(26)24-21-11-13-9-14(19(2,3)4)17(25)15(10-13)20(5,6)7/h8-11,25H,1-7H3,(H,22,23)(H,24,26)/b21-11-.
What are the key properties of N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135693595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).