N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

C20H20F3N3O — CID 45219984

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c(C(C)NCc2ccc(OC(F)F)cc2)cnn1-c1cccc(F)c1
InChIInChI=1S/C20H20F3N3O/c1-13(24-11-15-6-8-18(9-7-15)27-20(22)23)19-12-25-26(14(19)2)17-5-3-4-16(21)10-17/h3-10,12-13,20,24H,11H2,1-2H3
InChIKeyUCLOWWMYRGMCQB-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.77
Rot. Bonds7

About N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 45219984) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID45219984
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c(C(C)NCc2ccc(OC(F)F)cc2)cnn1-c1cccc(F)c1
InChIInChI=1S/C20H20F3N3O/c1-13(24-11-15-6-8-18(9-7-15)27-20(22)23)19-12-25-26(14(19)2)17-5-3-4-16(21)10-17/h3-10,12-13,20,24H,11H2,1-2H3
InChIKeyUCLOWWMYRGMCQB-UHFFFAOYSA-N
XLogP4.77
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 25364114
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 25296947
N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45231274
2-chloro-4-[[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]methyl]phenol
CID 45200316
1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25481660
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 45215486
(1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25299151
(1S)-1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 42460983
(1R)-1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 25384796
(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)ethanamine
CID 94962216
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine;hydrochloride
CID 154896679
N-[[4-(difluoromethoxy)phenyl]methyl]-1-(5-fluoro-3-pyridinyl)ethanamine
CID 103776062

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (CID 45219984) is N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is Cc1c(C(C)NCc2ccc(OC(F)F)cc2)cnn1-c1cccc(F)c1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is UCLOWWMYRGMCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c1-13(24-11-15-6-8-18(9-7-15)27-20(22)23)19-12-25-26(14(19)2)17-5-3-4-16(21)10-17/h3-10,12-13,20,24H,11H2,1-2H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 375.39 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 45219984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).