3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide

C25H22F3N5O3 — CID 121365068

IUPAC3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
SMILESNc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F3N5O3/c26-25(27,28)36-20-10-8-17(9-11-20)13-30-24(35)21-16-33(31-23(21)29)15-19-6-4-18(5-7-19)14-32-12-2-1-3-22(32)34/h1-12,16H,13-15H2,(H2,29,31)(H,30,35)
InChIKeyKRHKQKBRWFYZPN-UHFFFAOYSA-N
MW497.48 g/mol
LogP3.55
Rot. Bonds8

About 3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide

3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365068) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365068
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
SMILESNc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F3N5O3/c26-25(27,28)36-20-10-8-17(9-11-20)13-30-24(35)21-16-33(31-23(21)29)15-19-6-4-18(5-7-19)14-32-12-2-1-3-22(32)34/h1-12,16H,13-15H2,(H2,29,31)(H,30,35)
InChIKeyKRHKQKBRWFYZPN-UHFFFAOYSA-N
XLogP3.55
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide (CID 121365068) is 3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide is Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is KRHKQKBRWFYZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c26-25(27,28)36-20-10-8-17(9-11-20)13-30-24(35)21-16-33(31-23(21)29)15-19-6-4-18(5-7-19)14-32-12-2-1-3-22(32)34/h1-12,16H,13-15H2,(H2,29,31)(H,30,35).
What are the key properties of 3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).