3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane

C19H21ClF3N3O — CID 173109945

IUPAC3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(c1[nH]ncc1Cl)N1CC2C(CCc3cccc(OC(F)(F)F)c3)C2C1
InChIInChI=1S/C19H21ClF3N3O/c1-11(18-17(20)8-24-25-18)26-9-15-14(16(15)10-26)6-5-12-3-2-4-13(7-12)27-19(21,22)23/h2-4,7-8,11,14-16H,5-6,9-10H2,1H3,(H,24,25)
InChIKeyFTLGMWLSLKIVGK-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.83
Rot. Bonds6

About 3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane

3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 173109945) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is 3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane
PubChem CID173109945
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(c1[nH]ncc1Cl)N1CC2C(CCc3cccc(OC(F)(F)F)c3)C2C1
InChIInChI=1S/C19H21ClF3N3O/c1-11(18-17(20)8-24-25-18)26-9-15-14(16(15)10-26)6-5-12-3-2-4-13(7-12)27-19(21,22)23/h2-4,7-8,11,14-16H,5-6,9-10H2,1H3,(H,24,25)
InChIKeyFTLGMWLSLKIVGK-UHFFFAOYSA-N
XLogP4.83
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US11306096, Example 44
CID 130431120
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-methylpiperidin-3-amine
CID 47621649
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-propan-2-ylpiperidin-4-amine
CID 56796529
1-cyclopropyl-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-amine
CID 56796531
1-[(2,2-difluorocyclopropyl)carbonyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine
CID 56742403
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-propan-2-ylpiperidin-4-amine;hydrochloride
CID 56796528
1-cyclopropyl-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-amine;hydrochloride
CID 56796530
1-[(4,4-Difluoro-1-{[3-(2-methoxyphenyl)-1H-pyrazol-4-YL]methyl}pyrrolidin-2-YL)methyl]piperidine
CID 124040173
1-[[(2S)-1-[[5-(2,5-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methyl]piperidine
CID 124040174
4-[(4,4-Difluoro-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-YL]methyl}pyrrolidin-2-YL)methyl]morpholine
CID 124040181
(1S)-1-(3-methoxyphenyl)-N-methyl-N-[(4-methyl-1H-pyrazol-5-yl)methyl]propan-1-amine
CID 164637322
1-[3-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69470041

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane (CID 173109945) is 3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane is CC(c1[nH]ncc1Cl)N1CC2C(CCc3cccc(OC(F)(F)F)c3)C2C1.
What is the InChIKey of 3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is FTLGMWLSLKIVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c1-11(18-17(20)8-24-25-18)26-9-15-14(16(15)10-26)6-5-12-3-2-4-13(7-12)27-19(21,22)23/h2-4,7-8,11,14-16H,5-6,9-10H2,1H3,(H,24,25).
What are the key properties of 3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane?
3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 399.84 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-1H-pyrazol-5-yl)ethyl]-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 173109945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).