3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane

C17H21FN4 — CID 120845762

IUPAC3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane
SMILESFc1ccc(-n2nccc2CN2CC3CCCC(C2)N3)cc1
InChIInChI=1S/C17H21FN4/c18-13-4-6-16(7-5-13)22-17(8-9-19-22)12-21-10-14-2-1-3-15(11-21)20-14/h4-9,14-15,20H,1-3,10-12H2
InChIKeyAEXWNDLURIYVNM-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.34
Rot. Bonds3

About 3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane

3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 120845762) has the molecular formula C17H21FN4 and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane
PubChem CID120845762
Molecular FormulaC17H21FN4
Molecular Weight300.38 g/mol
Exact Mass300.18
IUPAC Name3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane
SMILESFc1ccc(-n2nccc2CN2CC3CCCC(C2)N3)cc1
InChIInChI=1S/C17H21FN4/c18-13-4-6-16(7-5-13)22-17(8-9-19-22)12-21-10-14-2-1-3-15(11-21)20-14/h4-9,14-15,20H,1-3,10-12H2
InChIKeyAEXWNDLURIYVNM-UHFFFAOYSA-N
XLogP2.34
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]piperidin-3-amine;hydrochloride
CID 120834889
N-[[1-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]piperidin-4-yl]methyl]ethanamine
CID 120842641
[4-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]morpholin-2-yl]methanamine
CID 120844523
[2-(4-fluorophenyl)pyrazol-3-yl]methanamine
CID 83877731
[1-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]piperidin-3-yl]-piperazin-1-ylmethanone
CID 120836185
(3R,4S)-4-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 164690116
7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 53414690
N-methyl-1-[(2-phenylpyrazol-3-yl)methyl]pyrrolidin-3-amine
CID 120834032
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane;hydrochloride
CID 120845647
(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155501184
1-[1-[(2-phenylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120967885
(4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 139010341

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane (CID 120845762) is 3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane is Fc1ccc(-n2nccc2CN2CC3CCCC(C2)N3)cc1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is AEXWNDLURIYVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4/c18-13-4-6-16(7-5-13)22-17(8-9-19-22)12-21-10-14-2-1-3-15(11-21)20-14/h4-9,14-15,20H,1-3,10-12H2.
What are the key properties of 3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane?
3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 300.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)pyrazol-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 120845762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).