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

C23H26F3N5O2 — CID 25216415

IUPACN-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1
InChIInChI=1S/C23H26F3N5O2/c1-27-10-11-28-14-16-6-5-8-18(12-16)31-19(13-21(30-31)23(24,25)26)22(32)29-15-17-7-3-4-9-20(17)33-2/h3-9,12-13,27-28H,10-11,14-15H2,1-2H3,(H,29,32)
InChIKeyCYIZQJGLXPBOFM-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.14
Rot. Bonds10

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

N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 25216415) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID25216415
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC NameN-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1
InChIInChI=1S/C23H26F3N5O2/c1-27-10-11-28-14-16-6-5-8-18(12-16)31-19(13-21(30-31)23(24,25)26)22(32)29-15-17-7-3-4-9-20(17)33-2/h3-9,12-13,27-28H,10-11,14-15H2,1-2H3,(H,29,32)
InChIKeyCYIZQJGLXPBOFM-UHFFFAOYSA-N
XLogP3.14
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.14
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-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 25216415) is N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CYIZQJGLXPBOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-27-10-11-28-14-16-6-5-8-18(12-16)31-19(13-21(30-31)23(24,25)26)22(32)29-15-17-7-3-4-9-20(17)33-2/h3-9,12-13,27-28H,10-11,14-15H2,1-2H3,(H,29,32).
What are the key properties of N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25216415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).