4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine

C23H31N3O8 — CID 20519809

IUPAC4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine
SMILESCOc1cc(CN2CC([N+](=O)[O-])CN2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C23H31N3O8/c1-29-18-7-15(8-19(30-2)22(18)33-5)11-24-13-17(26(27)28)14-25(24)12-16-9-20(31-3)23(34-6)21(10-16)32-4/h7-10,17H,11-14H2,1-6H3
InChIKeyRGJZJLFWYQZXEW-UHFFFAOYSA-N
MW477.51 g/mol
LogP2.62
Rot. Bonds11

About 4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine

4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine (PubChem CID 20519809) has the molecular formula C23H31N3O8 and a molecular weight of 477.51 g/mol. Its IUPAC name is 4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine.

Molecular Properties

Compound Name4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine
PubChem CID20519809
Molecular FormulaC23H31N3O8
Molecular Weight477.51 g/mol
Exact Mass477.21
IUPAC Name4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine
SMILESCOc1cc(CN2CC([N+](=O)[O-])CN2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C23H31N3O8/c1-29-18-7-15(8-19(30-2)22(18)33-5)11-24-13-17(26(27)28)14-25(24)12-16-9-20(31-3)23(34-6)21(10-16)32-4/h7-10,17H,11-14H2,1-6H3
InChIKeyRGJZJLFWYQZXEW-UHFFFAOYSA-N
XLogP2.62
TPSA105.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

9-[(3,4,5-trimethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonane
CID 129191839
(2S,6S)-2,6-dimethyl-4-[(3,4,5-trimethoxyphenyl)methyl]morpholine
CID 755065
4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 168687883
(3aR,6aS)-5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91905947
5-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 171141817
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 828691
1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
CID 2838185
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
4-acetamido-2-methoxy-5-nitro-N-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 12821281

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine?
The IUPAC name of 4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine (CID 20519809) is 4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine.
What is the SMILES notation for 4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine?
The canonical SMILES for 4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine is COc1cc(CN2CC([N+](=O)[O-])CN2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine?
The InChIKey is RGJZJLFWYQZXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O8/c1-29-18-7-15(8-19(30-2)22(18)33-5)11-24-13-17(26(27)28)14-25(24)12-16-9-20(31-3)23(34-6)21(10-16)32-4/h7-10,17H,11-14H2,1-6H3.
What are the key properties of 4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine?
4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine has a molecular weight of 477.51 g/mol, XLogP of 2.62, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine is sourced from PubChem (CID 20519809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).