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

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

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Related Compounds

(5S,7R)-5-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136252896
6-oxo-2-pyrazol-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 44231440
US10781181, Example 100
CID 121364592
US10364238, Example 59
CID 121365158
US10781181, Example 1
CID 132043552
(5r,7s)-5-(4-Ethylphenyl)-N-(4-Methoxybenzyl)-7-(Trifluoromethyl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 135567079
(2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 164625383
N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168284570
N-[(3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168296905
5-amino-N-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 118940374
US10781181, Example 101
CID 121364669
US10364238, Example 130
CID 121365044

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).