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

C24H25F6N5O2 — CID 46879424

IUPACN-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6N5O2/c1-31-7-8-32-13-15-9-17(23(25,26)27)11-18(10-15)35-19(12-21(34-35)24(28,29)30)22(36)33-14-16-5-3-4-6-20(16)37-2/h3-6,9-12,31-32H,7-8,13-14H2,1-2H3,(H,33,36)
InChIKeyUQRTWHYVLZPZCE-UHFFFAOYSA-N
MW529.49 g/mol
LogP4.16
Rot. Bonds10

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

N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46879424) has the molecular formula C24H25F6N5O2 and a molecular weight of 529.49 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46879424
Molecular FormulaC24H25F6N5O2
Molecular Weight529.49 g/mol
Exact Mass529.19
IUPAC NameN-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6N5O2/c1-31-7-8-32-13-15-9-17(23(25,26)27)11-18(10-15)35-19(12-21(34-35)24(28,29)30)22(36)33-14-16-5-3-4-6-20(16)37-2/h3-6,9-12,31-32H,7-8,13-14H2,1-2H3,(H,33,36)
InChIKeyUQRTWHYVLZPZCE-UHFFFAOYSA-N
XLogP4.16
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.16
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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Related Compounds

1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 46880042
1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59843290
1-[4-[(2-aminopropanoylamino)methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 25216417
1-[5-[(2-aminopropanoylamino)methyl]thiophen-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 69299677
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2713294
N-[(2-methoxyphenyl)methyl]-1-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 69095063
N-[(2-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272108
N-[(2-methoxyphenyl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 3662930
3-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazole-5-carboxamide
CID 9404708
1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 143251914
3-(2,4-dimethoxyphenyl)-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 3594843
1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 145463393

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46879424) is N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCNCc1cc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is UQRTWHYVLZPZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N5O2/c1-31-7-8-32-13-15-9-17(23(25,26)27)11-18(10-15)35-19(12-21(34-35)24(28,29)30)22(36)33-14-16-5-3-4-6-20(16)37-2/h3-6,9-12,31-32H,7-8,13-14H2,1-2H3,(H,33,36).
What are the key properties of N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 529.49 g/mol, XLogP of 4.16, 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]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46879424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).