5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C20H19F3N4 — CID 53186406

IUPAC5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFC(F)(F)c1cccc(-c2cc3n(n2)CCCN(Cc2ccncc2)C3)c1
InChIInChI=1S/C20H19F3N4/c21-20(22,23)17-4-1-3-16(11-17)19-12-18-14-26(9-2-10-27(18)25-19)13-15-5-7-24-8-6-15/h1,3-8,11-12H,2,9-10,13-14H2
InChIKeySELNAILPXLNGHI-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.37
Rot. Bonds3

About 5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 53186406) has the molecular formula C20H19F3N4 and a molecular weight of 372.39 g/mol. Its IUPAC name is 5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID53186406
Molecular FormulaC20H19F3N4
Molecular Weight372.39 g/mol
Exact Mass372.16
IUPAC Name5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFC(F)(F)c1cccc(-c2cc3n(n2)CCCN(Cc2ccncc2)C3)c1
InChIInChI=1S/C20H19F3N4/c21-20(22,23)17-4-1-3-16(11-17)19-12-18-14-26(9-2-10-27(18)25-19)13-15-5-7-24-8-6-15/h1,3-8,11-12H,2,9-10,13-14H2
InChIKeySELNAILPXLNGHI-UHFFFAOYSA-N
XLogP4.37
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 53186406) is 5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is FC(F)(F)c1cccc(-c2cc3n(n2)CCCN(Cc2ccncc2)C3)c1.
What is the InChIKey of 5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is SELNAILPXLNGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4/c21-20(22,23)17-4-1-3-16(11-17)19-12-18-14-26(9-2-10-27(18)25-19)13-15-5-7-24-8-6-15/h1,3-8,11-12H,2,9-10,13-14H2.
What are the key properties of 5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 372.39 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 53186406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).