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

C18H16ClF3N6O — CID 90408836

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@@H]1Cc2c(nnn2-c2ccn[nH]2)[C@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H16ClF3N6O/c1-9-8-13-16(25-26-28(13)14-6-7-23-24-14)10(2)27(9)17(29)11-4-3-5-12(15(11)19)18(20,21)22/h3-7,9-10H,8H2,1-2H3,(H,23,24)/t9-,10+/m1/s1
InChIKeyIQRKGPSJDGZJEV-ZJUUUORDSA-N
MW424.81 g/mol
LogP3.81
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90408836) has the molecular formula C18H16ClF3N6O and a molecular weight of 424.81 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90408836
Molecular FormulaC18H16ClF3N6O
Molecular Weight424.81 g/mol
Exact Mass424.10
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@@H]1Cc2c(nnn2-c2ccn[nH]2)[C@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H16ClF3N6O/c1-9-8-13-16(25-26-28(13)14-6-7-23-24-14)10(2)27(9)17(29)11-4-3-5-12(15(11)19)18(20,21)22/h3-7,9-10H,8H2,1-2H3,(H,23,24)/t9-,10+/m1/s1
InChIKeyIQRKGPSJDGZJEV-ZJUUUORDSA-N
XLogP3.81
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90408836) is [2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is C[C@@H]1Cc2c(nnn2-c2ccn[nH]2)[C@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is IQRKGPSJDGZJEV-ZJUUUORDSA-N. The full InChI is InChI=1S/C18H16ClF3N6O/c1-9-8-13-16(25-26-28(13)14-6-7-23-24-14)10(2)27(9)17(29)11-4-3-5-12(15(11)19)18(20,21)22/h3-7,9-10H,8H2,1-2H3,(H,23,24)/t9-,10+/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 424.81 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90408836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).