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

C24H28F3N5O2 — CID 46880002

IUPAC1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1
InChIInChI=1S/C24H28F3N5O2/c1-3-28-11-12-29-15-17-7-6-9-19(13-17)32-20(14-22(31-32)24(25,26)27)23(33)30-16-18-8-4-5-10-21(18)34-2/h4-10,13-14,28-29H,3,11-12,15-16H2,1-2H3,(H,30,33)
InChIKeyRTTYGSOJLHFJNM-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.53
Rot. Bonds11

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

1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46880002) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46880002
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1
InChIInChI=1S/C24H28F3N5O2/c1-3-28-11-12-29-15-17-7-6-9-19(13-17)32-20(14-22(31-32)24(25,26)27)23(33)30-16-18-8-4-5-10-21(18)34-2/h4-10,13-14,28-29H,3,11-12,15-16H2,1-2H3,(H,30,33)
InChIKeyRTTYGSOJLHFJNM-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 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46880002) is 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1.
What is the InChIKey of 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RTTYGSOJLHFJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-3-28-11-12-29-15-17-7-6-9-19(13-17)32-20(14-22(31-32)24(25,26)27)23(33)30-16-18-8-4-5-10-21(18)34-2/h4-10,13-14,28-29H,3,11-12,15-16H2,1-2H3,(H,30,33).
What are the key properties of 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-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 1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46880002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).