1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone

C20H19FN4O — CID 53186311

IUPAC1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCCn2nc(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C20H19FN4O/c21-17-6-4-16(5-7-17)19-12-18-14-24(9-2-10-25(18)23-19)20(26)11-15-3-1-8-22-13-15/h1,3-8,12-13H,2,9-11,14H2
InChIKeyZKHFLPLJDFRSMX-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.06
Rot. Bonds3

About 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone

1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone (PubChem CID 53186311) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone
PubChem CID53186311
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CCCn2nc(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C20H19FN4O/c21-17-6-4-16(5-7-17)19-12-18-14-24(9-2-10-25(18)23-19)20(26)11-15-3-1-8-22-13-15/h1,3-8,12-13H,2,9-11,14H2
InChIKeyZKHFLPLJDFRSMX-UHFFFAOYSA-N
XLogP3.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone (CID 53186311) is 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CCCn2nc(-c3ccc(F)cc3)cc2C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone?
The InChIKey is ZKHFLPLJDFRSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O/c21-17-6-4-16(5-7-17)19-12-18-14-24(9-2-10-25(18)23-19)20(26)11-15-3-1-8-22-13-15/h1,3-8,12-13H,2,9-11,14H2.
What are the key properties of 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone?
1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone has a molecular weight of 350.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 53186311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).