3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide

C21H22N6O4 — CID 71765137

IUPAC3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(N2CCOC(=O)C2)cc1
InChIInChI=1S/C21H22N6O4/c22-19(30)18-20(23-11-13-1-7-16(28)8-2-13)25-26-21(18)24-14-3-5-15(6-4-14)27-9-10-31-17(29)12-27/h1-8,28H,9-12H2,(H2,22,30)(H3,23,24,25,26)
InChIKeyVJZGJSATECAGMI-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.93
Rot. Bonds7

About 3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide

3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide (PubChem CID 71765137) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide
PubChem CID71765137
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(N2CCOC(=O)C2)cc1
InChIInChI=1S/C21H22N6O4/c22-19(30)18-20(23-11-13-1-7-16(28)8-2-13)25-26-21(18)24-14-3-5-15(6-4-14)27-9-10-31-17(29)12-27/h1-8,28H,9-12H2,(H2,22,30)(H3,23,24,25,26)
InChIKeyVJZGJSATECAGMI-UHFFFAOYSA-N
XLogP1.93
TPSA145.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide (CID 71765137) is 3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(NCc2ccc(O)cc2)n[nH]c1Nc1ccc(N2CCOC(=O)C2)cc1.
What is the InChIKey of 3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is VJZGJSATECAGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c22-19(30)18-20(23-11-13-1-7-16(28)8-2-13)25-26-21(18)24-14-3-5-15(6-4-14)27-9-10-31-17(29)12-27/h1-8,28H,9-12H2,(H2,22,30)(H3,23,24,25,26).
What are the key properties of 3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 1.93, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methylamino]-5-[4-(2-oxomorpholin-4-yl)anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71765137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).