1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane

C14H17FN4 — CID 114697184

IUPAC1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
SMILESFc1ccccc1-c1cc(N2CCCNCC2)n[nH]1
InChIInChI=1S/C14H17FN4/c15-12-5-2-1-4-11(12)13-10-14(18-17-13)19-8-3-6-16-7-9-19/h1-2,4-5,10,16H,3,6-9H2,(H,17,18)
InChIKeyVVWQUQNJDQAFOI-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.02
Rot. Bonds2

About 1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane

1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane (PubChem CID 114697184) has the molecular formula C14H17FN4 and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
PubChem CID114697184
Molecular FormulaC14H17FN4
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
SMILESFc1ccccc1-c1cc(N2CCCNCC2)n[nH]1
InChIInChI=1S/C14H17FN4/c15-12-5-2-1-4-11(12)13-10-14(18-17-13)19-8-3-6-16-7-9-19/h1-2,4-5,10,16H,3,6-9H2,(H,17,18)
InChIKeyVVWQUQNJDQAFOI-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

1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine;dihydrochloride
CID 155821881
1-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepane;hydrochloride
CID 154883656
1-[5-(2,5-dichlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
CID 114697148
4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride
CID 154879650
1-(5-phenyl-1H-pyrazol-3-yl)piperazine
CID 55146910
1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine
CID 100638669
2-(2-fluorophenyl)-4-phenyl-6-piperazin-1-ylpyrimidine
CID 56766882
4-(1,4-diazepan-1-yl)-N-[[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methyl]pyrimidin-2-amine
CID 166302178
1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane
CID 103279650
1-[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]piperazine
CID 28809004
1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride
CID 119057105
1-[3-fluoro-5-(2-fluorophenyl)phenyl]piperazine
CID 11708865

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane (CID 114697184) is 1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane is Fc1ccccc1-c1cc(N2CCCNCC2)n[nH]1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane?
The InChIKey is VVWQUQNJDQAFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4/c15-12-5-2-1-4-11(12)13-10-14(18-17-13)19-8-3-6-16-7-9-19/h1-2,4-5,10,16H,3,6-9H2,(H,17,18).
What are the key properties of 1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane?
1-[5-(2-fluorophenyl)-1H-pyrazol-3-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-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane is sourced from PubChem (CID 114697184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).