2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine

C9H12FN3O — CID 89128778

IUPAC2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine
SMILESCOC1=NCCCn2nc(CF)cc21
InChIInChI=1S/C9H12FN3O/c1-14-9-8-5-7(6-10)12-13(8)4-2-3-11-9/h5H,2-4,6H2,1H3
InChIKeyHOIFLNQRRAKGIZ-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.15
Rot. Bonds1

About 2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine

2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 89128778) has the molecular formula C9H12FN3O and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID89128778
Molecular FormulaC9H12FN3O
Molecular Weight197.21 g/mol
Exact Mass197.10
IUPAC Name2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine
SMILESCOC1=NCCCn2nc(CF)cc21
InChIInChI=1S/C9H12FN3O/c1-14-9-8-5-7(6-10)12-13(8)4-2-3-11-9/h5H,2-4,6H2,1H3
InChIKeyHOIFLNQRRAKGIZ-UHFFFAOYSA-N
XLogP1.15
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine (CID 89128778) is 2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine is COC1=NCCCn2nc(CF)cc21.
What is the InChIKey of 2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is HOIFLNQRRAKGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O/c1-14-9-8-5-7(6-10)12-13(8)4-2-3-11-9/h5H,2-4,6H2,1H3.
What are the key properties of 2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine?
2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 197.21 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 89128778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).