3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C15H17F2N3 — CID 5254313

IUPAC3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCn1nc(-c2ccc(F)cc2F)c2c1NCCCC2
InChIInChI=1S/C15H17F2N3/c1-2-20-15-12(5-3-4-8-18-15)14(19-20)11-7-6-10(16)9-13(11)17/h6-7,9,18H,2-5,8H2,1H3
InChIKeyAPGWTXUIRLGZCB-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.60
Rot. Bonds2

About 3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5254313) has the molecular formula C15H17F2N3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5254313
Molecular FormulaC15H17F2N3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCn1nc(-c2ccc(F)cc2F)c2c1NCCCC2
InChIInChI=1S/C15H17F2N3/c1-2-20-15-12(5-3-4-8-18-15)14(19-20)11-7-6-10(16)9-13(11)17/h6-7,9,18H,2-5,8H2,1H3
InChIKeyAPGWTXUIRLGZCB-UHFFFAOYSA-N
XLogP3.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3922402
1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3889010
1-ethyl-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3960672
1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5008359
1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3483174
3-(2-chloro-4-fluorophenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4573265
3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4315412
1-(4-bromophenyl)-3-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4645371
1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4042026
3-(2,4-difluorophenyl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4235305
1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4538092
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5131542

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5254313) is 3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCn1nc(-c2ccc(F)cc2F)c2c1NCCCC2.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is APGWTXUIRLGZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3/c1-2-20-15-12(5-3-4-8-18-15)14(19-20)11-7-6-10(16)9-13(11)17/h6-7,9,18H,2-5,8H2,1H3.
What are the key properties of 3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 277.32 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5254313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).