5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide

C22H24N4O2 — CID 149113797

IUPAC5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESCC(C)(C)c1ccc(Cc2[nH]nc(/N=C/c3ccc(O)cc3)c2C(N)=O)cc1
InChIInChI=1S/C22H24N4O2/c1-22(2,3)16-8-4-14(5-9-16)12-18-19(20(23)28)21(26-25-18)24-13-15-6-10-17(27)11-7-15/h4-11,13,27H,12H2,1-3H3,(H2,23,28)(H,25,26)/b24-13+
InChIKeyQXWRBGPDQBONRN-ZMOGYAJESA-N
MW376.46 g/mol
LogP3.85
Rot. Bonds5

About 5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide

5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 149113797) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID149113797
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESCC(C)(C)c1ccc(Cc2[nH]nc(/N=C/c3ccc(O)cc3)c2C(N)=O)cc1
InChIInChI=1S/C22H24N4O2/c1-22(2,3)16-8-4-14(5-9-16)12-18-19(20(23)28)21(26-25-18)24-13-15-6-10-17(27)11-7-15/h4-11,13,27H,12H2,1-3H3,(H2,23,28)(H,25,26)/b24-13+
InChIKeyQXWRBGPDQBONRN-ZMOGYAJESA-N
XLogP3.85
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (CID 149113797) is 5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is CC(C)(C)c1ccc(Cc2[nH]nc(/N=C/c3ccc(O)cc3)c2C(N)=O)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is QXWRBGPDQBONRN-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H24N4O2/c1-22(2,3)16-8-4-14(5-9-16)12-18-19(20(23)28)21(26-25-18)24-13-15-6-10-17(27)11-7-15/h4-11,13,27H,12H2,1-3H3,(H2,23,28)(H,25,26)/b24-13+.
What are the key properties of 5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 149113797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).