5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C23H27FN6O3 — CID 121410161

IUPAC5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(N4CCOCC4)c(F)c3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C23H27FN6O3/c1-13-9-15(10-14(2)20(13)31)12-26-22-19(21(25)32)23(29-28-22)27-16-3-4-18(17(24)11-16)30-5-7-33-8-6-30/h3-4,9-11,31H,5-8,12H2,1-2H3,(H2,25,32)(H3,26,27,28,29)
InChIKeyUIYIALBJVVTFOP-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.16
Rot. Bonds7

About 5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 121410161) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID121410161
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Nc3ccc(N4CCOCC4)c(F)c3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C23H27FN6O3/c1-13-9-15(10-14(2)20(13)31)12-26-22-19(21(25)32)23(29-28-22)27-16-3-4-18(17(24)11-16)30-5-7-33-8-6-30/h3-4,9-11,31H,5-8,12H2,1-2H3,(H2,25,32)(H3,26,27,28,29)
InChIKeyUIYIALBJVVTFOP-UHFFFAOYSA-N
XLogP3.16
TPSA128.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 121410161) is 5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Nc3ccc(N4CCOCC4)c(F)c3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is UIYIALBJVVTFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-13-9-15(10-14(2)20(13)31)12-26-22-19(21(25)32)23(29-28-22)27-16-3-4-18(17(24)11-16)30-5-7-33-8-6-30/h3-4,9-11,31H,5-8,12H2,1-2H3,(H2,25,32)(H3,26,27,28,29).
What are the key properties of 5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-morpholin-4-ylanilino)-3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121410161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).