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

C25H21F3N4O2 — CID 126665628

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(Cc3cccc(O)c3)c2)c1
InChIInChI=1S/C25H21F3N4O2/c26-25(27,28)23-14-22(32(31-23)20-8-2-6-18(12-20)15-29)24(34)30-19-7-1-4-16(11-19)10-17-5-3-9-21(33)13-17/h1-9,11-14,33H,10,15,29H2,(H,30,34)
InChIKeySDKHQNOIRDBHTG-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.90
Rot. Bonds6

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

1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665628) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665628
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(Cc3cccc(O)c3)c2)c1
InChIInChI=1S/C25H21F3N4O2/c26-25(27,28)23-14-22(32(31-23)20-8-2-6-18(12-20)15-29)24(34)30-19-7-1-4-16(11-19)10-17-5-3-9-21(33)13-17/h1-9,11-14,33H,10,15,29H2,(H,30,34)
InChIKeySDKHQNOIRDBHTG-UHFFFAOYSA-N
XLogP4.90
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 ≤ 54.90
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-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665628) is 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(Cc3cccc(O)c3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SDKHQNOIRDBHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c26-25(27,28)23-14-22(32(31-23)20-8-2-6-18(12-20)15-29)24(34)30-19-7-1-4-16(11-19)10-17-5-3-9-21(33)13-17/h1-9,11-14,33H,10,15,29H2,(H,30,34).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 4.90, 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-[(3-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).