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

C25H20F4N4O2 — CID 118355965

IUPAC1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ccccc3)c2F)c1
InChIInChI=1S/C25H20F4N4O2/c26-22-18(23(34)16-7-2-1-3-8-16)10-5-11-19(22)31-24(35)20-13-21(25(27,28)29)32-33(20)17-9-4-6-15(12-17)14-30/h1-13,23,34H,14,30H2,(H,31,35)
InChIKeyDENXCWXVTOPLRK-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.82
Rot. Bonds6

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

1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355965) has the molecular formula C25H20F4N4O2 and a molecular weight of 484.45 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355965
Molecular FormulaC25H20F4N4O2
Molecular Weight484.45 g/mol
Exact Mass484.15
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ccccc3)c2F)c1
InChIInChI=1S/C25H20F4N4O2/c26-22-18(23(34)16-7-2-1-3-8-16)10-5-11-19(22)31-24(35)20-13-21(25(27,28)29)32-33(20)17-9-4-6-15(12-17)14-30/h1-13,23,34H,14,30H2,(H,31,35)
InChIKeyDENXCWXVTOPLRK-UHFFFAOYSA-N
XLogP4.82
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355965) is 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ccccc3)c2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DENXCWXVTOPLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O2/c26-22-18(23(34)16-7-2-1-3-8-16)10-5-11-19(22)31-24(35)20-13-21(25(27,28)29)32-33(20)17-9-4-6-15(12-17)14-30/h1-13,23,34H,14,30H2,(H,31,35).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 484.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[2-fluoro-3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).