[2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone

C19H18ClF3N6O2 — CID 162570033

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone
SMILESC=C1C2=C(CCN1C(=O)c1cccc(C(F)(F)F)c1Cl)N(c1ccn(CCO)n1)NN2
InChIInChI=1S/C19H18ClF3N6O2/c1-11-17-14(29(26-24-17)15-6-7-27(25-15)9-10-30)5-8-28(11)18(31)12-3-2-4-13(16(12)20)19(21,22)23/h2-4,6-7,24,26,30H,1,5,8-10H2
InChIKeyNFBWHYGIOBDWBL-UHFFFAOYSA-N
MW454.84 g/mol
LogP2.65
Rot. Bonds4

About [2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 162570033) has the molecular formula C19H18ClF3N6O2 and a molecular weight of 454.84 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID162570033
Molecular FormulaC19H18ClF3N6O2
Molecular Weight454.84 g/mol
Exact Mass454.11
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone
SMILESC=C1C2=C(CCN1C(=O)c1cccc(C(F)(F)F)c1Cl)N(c1ccn(CCO)n1)NN2
InChIInChI=1S/C19H18ClF3N6O2/c1-11-17-14(29(26-24-17)15-6-7-27(25-15)9-10-30)5-8-28(11)18(31)12-3-2-4-13(16(12)20)19(21,22)23/h2-4,6-7,24,26,30H,1,5,8-10H2
InChIKeyNFBWHYGIOBDWBL-UHFFFAOYSA-N
XLogP2.65
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone (CID 162570033) is [2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone is C=C1C2=C(CCN1C(=O)c1cccc(C(F)(F)F)c1Cl)N(c1ccn(CCO)n1)NN2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is NFBWHYGIOBDWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N6O2/c1-11-17-14(29(26-24-17)15-6-7-27(25-15)9-10-30)5-8-28(11)18(31)12-3-2-4-13(16(12)20)19(21,22)23/h2-4,6-7,24,26,30H,1,5,8-10H2.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 454.84 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methylidene-2,3,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 162570033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).