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

C15H17ClN4O2 — CID 135526492

IUPAC5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc(Cl)ccc2O)n[nH]1
InChIInChI=1S/C15H17ClN4O2/c1-15(2,3)13-7-11(18-19-13)14(22)20-17-8-9-6-10(16)4-5-12(9)21/h4-8,21H,1-3H3,(H,18,19)(H,20,22)/b17-8+
InChIKeyCYMKAGUHEKXRNG-CAOOACKPSA-N
MW320.78 g/mol
LogP2.83
Rot. Bonds3

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

5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135526492) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135526492
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc(Cl)ccc2O)n[nH]1
InChIInChI=1S/C15H17ClN4O2/c1-15(2,3)13-7-11(18-19-13)14(22)20-17-8-9-6-10(16)4-5-12(9)21/h4-8,21H,1-3H3,(H,18,19)(H,20,22)/b17-8+
InChIKeyCYMKAGUHEKXRNG-CAOOACKPSA-N
XLogP2.83
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.83
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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Related Compounds

5-(5-chloro-2-hydroxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxamide
CID 1832400
3-tert-butyl-N'-(2,4-dihydroxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135411687
N'-(5-tert-butyl-2-hydroxybenzylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473308
N'-((1E)-{2-hydroxy-5-[(E)-phenyldiazenyl]phenyl}methylene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135497974
N'-[(Z)-(3,5-DI-Tert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135693595
(E)-3-cyclopropyl-N'-(4-hydroxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135457660
N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473306
N'-(4-Hydroxybenzylidene)-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 135659464
N'-(2-hydroxybenzylidene)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 135446731
N'-(2-hydroxy-4-methylbenzylidene)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 135411493
(E)-N'-(3-allyl-2-hydroxybenzylidene)-3-(tert-butyl)-1H-pyrazole-5-carbohydrazide
CID 135411689
N'-(1-(4-Hydroxyphenyl)ethylidene)-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 135641965

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135526492) is 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2cc(Cl)ccc2O)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is CYMKAGUHEKXRNG-CAOOACKPSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-15(2,3)13-7-11(18-19-13)14(22)20-17-8-9-6-10(16)4-5-12(9)21/h4-8,21H,1-3H3,(H,18,19)(H,20,22)/b17-8+.
What are the key properties of 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 320.78 g/mol, XLogP of 2.83, 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-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135526492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).