5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C18H22N4O2 — CID 135411689

IUPAC5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c1O
InChIInChI=1S/C18H22N4O2/c1-5-7-12-8-6-9-13(16(12)23)11-19-22-17(24)14-10-15(21-20-14)18(2,3)4/h5-6,8-11,23H,1,7H2,2-4H3,(H,20,21)(H,22,24)/b19-11+
InChIKeyJRFJENPKQBOWSQ-YBFXNURJSA-N
MW326.40 g/mol
LogP2.91
Rot. Bonds5

About 5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135411689) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135411689
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c1O
InChIInChI=1S/C18H22N4O2/c1-5-7-12-8-6-9-13(16(12)23)11-19-22-17(24)14-10-15(21-20-14)18(2,3)4/h5-6,8-11,23H,1,7H2,2-4H3,(H,20,21)(H,22,24)/b19-11+
InChIKeyJRFJENPKQBOWSQ-YBFXNURJSA-N
XLogP2.91
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.91
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': 'isolated_alkene', '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-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135411689) is 5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is C=CCc1cccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c1O.
What is the InChIKey of 5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is JRFJENPKQBOWSQ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-5-7-12-8-6-9-13(16(12)23)11-19-22-17(24)14-10-15(21-20-14)18(2,3)4/h5-6,8-11,23H,1,7H2,2-4H3,(H,20,21)(H,22,24)/b19-11+.
What are the key properties of 5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.91, 5 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)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135411689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).