5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane

C20H27N5O3 — CID 175986831

IUPAC5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1cc(C2CNCCC23CCNCC3)c(-c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O3/c1-24-13-14(11-23-24)15-9-18(25(26)27)19(28-2)10-16(15)17-12-22-8-5-20(17)3-6-21-7-4-20/h9-11,13,17,21-22H,3-8,12H2,1-2H3
InChIKeySMMHIQRMLBHHBI-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.45
Rot. Bonds4

About 5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane

5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 175986831) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane
PubChem CID175986831
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1cc(C2CNCCC23CCNCC3)c(-c2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O3/c1-24-13-14(11-23-24)15-9-18(25(26)27)19(28-2)10-16(15)17-12-22-8-5-20(17)3-6-21-7-4-20/h9-11,13,17,21-22H,3-8,12H2,1-2H3
InChIKeySMMHIQRMLBHHBI-UHFFFAOYSA-N
XLogP2.45
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride
CID 175549379
2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline
CID 121280739
1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-N,N-dimethylpiperidin-4-amine
CID 156744525
dipotassium;4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methylpyrazole;hydride;4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]morpholine;morpholine;oxido formate
CID 167564331
N-[2-[N-ethyl-5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitroanilino]ethyl]acetamide
CID 166504308
tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 157457027
2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline
CID 170002022
3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane
CID 118639741
4-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole
CID 154676943
(2S,6R)-4-[5-ethoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-2,6-dimethylmorpholine
CID 170774321
methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate
CID 166095370
1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one
CID 168838639

Frequently Asked Questions

What is the IUPAC name of 5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane (CID 175986831) is 5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane is COc1cc(C2CNCCC23CCNCC3)c(-c2cnn(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is SMMHIQRMLBHHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-24-13-14(11-23-24)15-9-18(25(26)27)19(28-2)10-16(15)17-12-22-8-5-20(17)3-6-21-7-4-20/h9-11,13,17,21-22H,3-8,12H2,1-2H3.
What are the key properties of 5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane?
5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 385.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 175986831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).