[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

C19H18ClF3N6O — CID 90456171

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCCn1nccc1-n1nnc2c1C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C19H18ClF3N6O/c1-3-28-16(7-8-24-28)29-15-9-11(2)27(10-14(15)25-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1
InChIKeyGWMBPHBWTOWNDM-NSHDSACASA-N
MW438.84 g/mol
LogP3.74
Rot. Bonds3

About [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90456171) has the molecular formula C19H18ClF3N6O and a molecular weight of 438.84 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90456171
Molecular FormulaC19H18ClF3N6O
Molecular Weight438.84 g/mol
Exact Mass438.12
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCCn1nccc1-n1nnc2c1C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C19H18ClF3N6O/c1-3-28-16(7-8-24-28)29-15-9-11(2)27(10-14(15)25-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1
InChIKeyGWMBPHBWTOWNDM-NSHDSACASA-N
XLogP3.74
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90456171) is [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is CCn1nccc1-n1nnc2c1C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is GWMBPHBWTOWNDM-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClF3N6O/c1-3-28-16(7-8-24-28)29-15-9-11(2)27(10-14(15)25-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 438.84 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(2-ethylpyrazol-3-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90456171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).