2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane

C18H23N5O2 — CID 120907960

IUPAC2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
SMILESCn1cc(CN2CCC3(CCNC3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H23N5O2/c1-21-10-15(11-22-9-7-18(13-22)6-8-19-12-18)17(20-21)14-2-4-16(5-3-14)23(24)25/h2-5,10,19H,6-9,11-13H2,1H3
InChIKeyQSAYJNVEAXOZHG-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.18
Rot. Bonds4

About 2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane

2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane (PubChem CID 120907960) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
PubChem CID120907960
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
SMILESCn1cc(CN2CCC3(CCNC3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H23N5O2/c1-21-10-15(11-22-9-7-18(13-22)6-8-19-12-18)17(20-21)14-2-4-16(5-3-14)23(24)25/h2-5,10,19H,6-9,11-13H2,1H3
InChIKeyQSAYJNVEAXOZHG-UHFFFAOYSA-N
XLogP2.18
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine
CID 120782169
2-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908028
1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967804
2-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908278
2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849321
2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120907158
2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908226
2-[(2-methylpyrazol-3-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908563
2-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120907820
2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120907742
(5R)-2-benzyl-2,7-diazaspiro[4.4]nonane
CID 34178522
3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119108015

Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
The IUPAC name of 2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane (CID 120907960) is 2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane.
What is the SMILES notation for 2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
The canonical SMILES for 2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane is Cn1cc(CN2CCC3(CCNC3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
The InChIKey is QSAYJNVEAXOZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-21-10-15(11-22-9-7-18(13-22)6-8-19-12-18)17(20-21)14-2-4-16(5-3-14)23(24)25/h2-5,10,19H,6-9,11-13H2,1H3.
What are the key properties of 2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane has a molecular weight of 341.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 120907960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).