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

C23H25F4N5O2 — CID 46880096

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cc(F)ccc2OC)c1
InChIInChI=1S/C23H25F4N5O2/c1-28-8-9-29-13-15-4-3-5-18(10-15)32-19(12-21(31-32)23(25,26)27)22(33)30-14-16-11-17(24)6-7-20(16)34-2/h3-7,10-12,28-29H,8-9,13-14H2,1-2H3,(H,30,33)
InChIKeyBWVNEUKPDZHUIO-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.28
Rot. Bonds10

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

N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46880096) has the molecular formula C23H25F4N5O2 and a molecular weight of 479.48 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46880096
Molecular FormulaC23H25F4N5O2
Molecular Weight479.48 g/mol
Exact Mass479.19
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cc(F)ccc2OC)c1
InChIInChI=1S/C23H25F4N5O2/c1-28-8-9-29-13-15-4-3-5-18(10-15)32-19(12-21(31-32)23(25,26)27)22(33)30-14-16-11-17(24)6-7-20(16)34-2/h3-7,10-12,28-29H,8-9,13-14H2,1-2H3,(H,30,33)
InChIKeyBWVNEUKPDZHUIO-UHFFFAOYSA-N
XLogP3.28
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.28
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-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46880096) is N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cc(F)ccc2OC)c1.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is BWVNEUKPDZHUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O2/c1-28-8-9-29-13-15-4-3-5-18(10-15)32-19(12-21(31-32)23(25,26)27)22(33)30-14-16-11-17(24)6-7-20(16)34-2/h3-7,10-12,28-29H,8-9,13-14H2,1-2H3,(H,30,33).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46880096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).