[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

C17H17ClF3N5O — CID 66599718

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2N2CCCC2)C1
InChIInChI=1S/C17H17ClF3N5O/c18-14-11(4-3-5-12(14)17(19,20)21)15(27)25-8-9-26-13(10-25)22-23-16(26)24-6-1-2-7-24/h3-5H,1-2,6-10H2
InChIKeyUGDCBXBJMXTCBN-UHFFFAOYSA-N
MW399.80 g/mol
LogP3.21
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 66599718) has the molecular formula C17H17ClF3N5O and a molecular weight of 399.80 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID66599718
Molecular FormulaC17H17ClF3N5O
Molecular Weight399.80 g/mol
Exact Mass399.11
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2N2CCCC2)C1
InChIInChI=1S/C17H17ClF3N5O/c18-14-11(4-3-5-12(14)17(19,20)21)15(27)25-8-9-26-13(10-25)22-23-16(26)24-6-1-2-7-24/h3-5H,1-2,6-10H2
InChIKeyUGDCBXBJMXTCBN-UHFFFAOYSA-N
XLogP3.21
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-chloro-3-(1,1-difluoroethyl)phenyl]-[3-(furan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;methane
CID 158931441
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562
(3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 66599614
4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(1-phenylethyl)piperazin-2-one
CID 25271480
(5-chloro-2-fluorophenyl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 166178822
[2-chloro-3-(trifluoromethyl)phenyl]-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 152793936
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 129153076
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one
CID 25270801
(2,3-dichlorophenyl)-[3-(5-methyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66598905
[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153070

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 66599718) is [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2N2CCCC2)C1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is UGDCBXBJMXTCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O/c18-14-11(4-3-5-12(14)17(19,20)21)15(27)25-8-9-26-13(10-25)22-23-16(26)24-6-1-2-7-24/h3-5H,1-2,6-10H2.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 399.80 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 66599718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).