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

C25H21F3N4O2 — CID 126689238

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ccccc3)c2)c1
InChIInChI=1S/C25H21F3N4O2/c26-25(27,28)22-14-21(32(31-22)20-11-4-6-16(12-20)15-29)24(34)30-19-10-5-9-18(13-19)23(33)17-7-2-1-3-8-17/h1-14,23,33H,15,29H2,(H,30,34)
InChIKeyRTXOPDIFOPLOGN-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.68
Rot. Bonds6

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

1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126689238) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126689238
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ccccc3)c2)c1
InChIInChI=1S/C25H21F3N4O2/c26-25(27,28)22-14-21(32(31-22)20-11-4-6-16(12-20)15-29)24(34)30-19-10-5-9-18(13-19)23(33)17-7-2-1-3-8-17/h1-14,23,33H,15,29H2,(H,30,34)
InChIKeyRTXOPDIFOPLOGN-UHFFFAOYSA-N
XLogP4.68
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.68
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-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126689238) is 1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ccccc3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RTXOPDIFOPLOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c26-25(27,28)22-14-21(32(31-22)20-11-4-6-16(12-20)15-29)24(34)30-19-10-5-9-18(13-19)23(33)17-7-2-1-3-8-17/h1-14,23,33H,15,29H2,(H,30,34).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 4.68, 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-[3-[hydroxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126689238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).