1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H24F3N5O2 — CID 46879898

IUPAC1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCN)c1
InChIInChI=1S/C22H24F3N5O2/c1-32-19-8-3-2-6-16(19)14-28-21(31)18-12-20(22(23,24)25)29-30(18)17-7-4-5-15(11-17)13-27-10-9-26/h2-8,11-12,27H,9-10,13-14,26H2,1H3,(H,28,31)
InChIKeyNCAXMLPLIHPMQU-UHFFFAOYSA-N
MW447.46 g/mol
LogP2.88
Rot. Bonds9

About 1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46879898) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46879898
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCN)c1
InChIInChI=1S/C22H24F3N5O2/c1-32-19-8-3-2-6-16(19)14-28-21(31)18-12-20(22(23,24)25)29-30(18)17-7-4-5-15(11-17)13-27-10-9-26/h2-8,11-12,27H,9-10,13-14,26H2,1H3,(H,28,31)
InChIKeyNCAXMLPLIHPMQU-UHFFFAOYSA-N
XLogP2.88
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46879898) is 1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCN)c1.
What is the InChIKey of 1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NCAXMLPLIHPMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-32-19-8-3-2-6-16(19)14-28-21(31)18-12-20(22(23,24)25)29-30(18)17-7-4-5-15(11-17)13-27-10-9-26/h2-8,11-12,27H,9-10,13-14,26H2,1H3,(H,28,31).
What are the key properties of 1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46879898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).