1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H22F4N4O2 — CID 126666045

IUPAC1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C26H22F4N4O2/c1-36-24(17-7-3-2-4-8-17)18-10-11-20(27)21(13-18)32-25(35)22-14-23(26(28,29)30)33-34(22)19-9-5-6-16(12-19)15-31/h2-14,24H,15,31H2,1H3,(H,32,35)
InChIKeyAJQPEPSKLFPFIU-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.48
Rot. Bonds7

About 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126666045) has the molecular formula C26H22F4N4O2 and a molecular weight of 498.48 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126666045
Molecular FormulaC26H22F4N4O2
Molecular Weight498.48 g/mol
Exact Mass498.17
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C26H22F4N4O2/c1-36-24(17-7-3-2-4-8-17)18-10-11-20(27)21(13-18)32-25(35)22-14-23(26(28,29)30)33-34(22)19-9-5-6-16(12-19)15-31/h2-14,24H,15,31H2,1H3,(H,32,35)
InChIKeyAJQPEPSKLFPFIU-UHFFFAOYSA-N
XLogP5.48
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrazole scaffold, 1b
CID 25218466
Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
N-(2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25216415
(S)-2-amino-N-(3-(5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574241
1-(3-((2-aminoethylamino)methyl)phenyl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46879898
N-(2-ethoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880044
N-(5-fluoro-2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880096
(+)-1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 91884591
1-(3-(aminomethyl)phenyl)-N-(4-((cyclopropylmethoxy)(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355605
1-(3-(Aminomethyl)phenyl)-N-(5-((cyclopropylmethoxy)(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355729
(+)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355758
(+)-N-(5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355764

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126666045) is 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is AJQPEPSKLFPFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O2/c1-36-24(17-7-3-2-4-8-17)18-10-11-20(27)21(13-18)32-25(35)22-14-23(26(28,29)30)33-34(22)19-9-5-6-16(12-19)15-31/h2-14,24H,15,31H2,1H3,(H,32,35).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[methoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126666045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).