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

C24H20F3N5O — CID 126665499

IUPAC1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(Nc3ccccc3)c2)c1
InChIInChI=1S/C24H20F3N5O/c25-24(26,27)22-14-21(32(31-22)20-11-4-6-16(12-20)15-28)23(33)30-19-10-5-9-18(13-19)29-17-7-2-1-3-8-17/h1-14,29H,15,28H2,(H,30,33)
InChIKeyBURYUTYBSGJGCF-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.35
Rot. Bonds6

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

1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665499) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665499
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Name1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(Nc3ccccc3)c2)c1
InChIInChI=1S/C24H20F3N5O/c25-24(26,27)22-14-21(32(31-22)20-11-4-6-16(12-20)15-28)23(33)30-19-10-5-9-18(13-19)29-17-7-2-1-3-8-17/h1-14,29H,15,28H2,(H,30,33)
InChIKeyBURYUTYBSGJGCF-UHFFFAOYSA-N
XLogP5.35
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.35
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-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665499) is 1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(Nc3ccccc3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BURYUTYBSGJGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O/c25-24(26,27)22-14-21(32(31-22)20-11-4-6-16(12-20)15-28)23(33)30-19-10-5-9-18(13-19)29-17-7-2-1-3-8-17/h1-14,29H,15,28H2,(H,30,33).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 5.35, 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-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).