2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane

C17H21BrN4 — CID 120908419

IUPAC2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
SMILESBrc1ccc(-n2cc(CN3CCC4(CCNC4)C3)cn2)cc1
InChIInChI=1S/C17H21BrN4/c18-15-1-3-16(4-2-15)22-11-14(9-20-22)10-21-8-6-17(13-21)5-7-19-12-17/h1-4,9,11,19H,5-8,10,12-13H2
InChIKeySODSMXDCFGKOLT-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.82
Rot. Bonds3

About 2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane

2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane (PubChem CID 120908419) has the molecular formula C17H21BrN4 and a molecular weight of 361.29 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
PubChem CID120908419
Molecular FormulaC17H21BrN4
Molecular Weight361.29 g/mol
Exact Mass360.09
IUPAC Name2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
SMILESBrc1ccc(-n2cc(CN3CCC4(CCNC4)C3)cn2)cc1
InChIInChI=1S/C17H21BrN4/c18-15-1-3-16(4-2-15)22-11-14(9-20-22)10-21-8-6-17(13-21)5-7-19-12-17/h1-4,9,11,19H,5-8,10,12-13H2
InChIKeySODSMXDCFGKOLT-UHFFFAOYSA-N
XLogP2.82
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120907742
2-[(1-ethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120907844
(5R)-2-benzyl-2,7-diazaspiro[4.4]nonane
CID 34178522
2-[(5-bromo-2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 83667778
2-benzyl-2,7-diazaspiro[4.4]nonane;methanamine
CID 142253116
2-[(4-imidazol-1-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908652
2-[(2-methylpyrazol-3-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908563
2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120907713
2-[(1-ethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906680
2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 82038611
2-(1H-pyrazol-5-ylmethyl)-2,7-diazaspiro[4.4]nonane
CID 120908157
2-[(5-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908225

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
The IUPAC name of 2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane (CID 120908419) is 2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane.
What is the SMILES notation for 2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
The canonical SMILES for 2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane is Brc1ccc(-n2cc(CN3CCC4(CCNC4)C3)cn2)cc1.
What is the InChIKey of 2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
The InChIKey is SODSMXDCFGKOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4/c18-15-1-3-16(4-2-15)22-11-14(9-20-22)10-21-8-6-17(13-21)5-7-19-12-17/h1-4,9,11,19H,5-8,10,12-13H2.
What are the key properties of 2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane has a molecular weight of 361.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 120908419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).