N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H28F3N5O2 — CID 46880044

IUPACN-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCNC)c1
InChIInChI=1S/C24H28F3N5O2/c1-3-34-21-10-5-4-8-18(21)16-30-23(33)20-14-22(24(25,26)27)31-32(20)19-9-6-7-17(13-19)15-29-12-11-28-2/h4-10,13-14,28-29H,3,11-12,15-16H2,1-2H3,(H,30,33)
InChIKeyZQGAVMQZGYDXTI-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.53
Rot. Bonds11

About N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46880044) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46880044
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC NameN-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCNC)c1
InChIInChI=1S/C24H28F3N5O2/c1-3-34-21-10-5-4-8-18(21)16-30-23(33)20-14-22(24(25,26)27)31-32(20)19-9-6-7-17(13-19)15-29-12-11-28-2/h4-10,13-14,28-29H,3,11-12,15-16H2,1-2H3,(H,30,33)
InChIKeyZQGAVMQZGYDXTI-UHFFFAOYSA-N
XLogP3.53
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.53
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 N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46880044) is N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCNC)c1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZQGAVMQZGYDXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-3-34-21-10-5-4-8-18(21)16-30-23(33)20-14-22(24(25,26)27)31-32(20)19-9-6-7-17(13-19)15-29-12-11-28-2/h4-10,13-14,28-29H,3,11-12,15-16H2,1-2H3,(H,30,33).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46880044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).