1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane

C14H17FN4 — CID 142601337

IUPAC1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
SMILESFc1ccc(-c2[nH]ncc2N2CCCNCC2)cc1
InChIInChI=1S/C14H17FN4/c15-12-4-2-11(3-5-12)14-13(10-17-18-14)19-8-1-6-16-7-9-19/h2-5,10,16H,1,6-9H2,(H,17,18)
InChIKeyJLFGIHQJKUNEJH-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.02
Rot. Bonds2

About 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane

1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane (PubChem CID 142601337) has the molecular formula C14H17FN4 and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
PubChem CID142601337
Molecular FormulaC14H17FN4
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane
SMILESFc1ccc(-c2[nH]ncc2N2CCCNCC2)cc1
InChIInChI=1S/C14H17FN4/c15-12-4-2-11(3-5-12)14-13(10-17-18-14)19-8-1-6-16-7-9-19/h2-5,10,16H,1,6-9H2,(H,17,18)
InChIKeyJLFGIHQJKUNEJH-UHFFFAOYSA-N
XLogP2.02
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
1-(6-fluoro-3-pyridinyl)-1,4-diazepane
CID 45116239
1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride
CID 119057105
1-(2,4-difluorophenyl)piperazine;pyrrolidine
CID 143374840
4-(1,4-diazepan-1-yl)-6-fluoroquinoline
CID 53399075
5-(4-fluorophenyl)-2-piperazin-1-ylpyrimidine;hydrochloride
CID 135146269
1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]piperidin-4-amine
CID 117209926
1-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]piperazine
CID 117210563
1-(4-fluoro-2-iodophenyl)piperazine
CID 79766904
1-[5-(4-fluorophenyl)-2-pyridinyl]piperazine;hydrochloride
CID 23133533
5-(4-fluorophenyl)-4-iodo-1H-pyrazole
CID 63735008
1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane
CID 16755362

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane (CID 142601337) is 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane is Fc1ccc(-c2[nH]ncc2N2CCCNCC2)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
The InChIKey is JLFGIHQJKUNEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4/c15-12-4-2-11(3-5-12)14-13(10-17-18-14)19-8-1-6-16-7-9-19/h2-5,10,16H,1,6-9H2,(H,17,18).
What are the key properties of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane?
1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane has a molecular weight of 260.32 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,4-diazepane is sourced from PubChem (CID 142601337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).