1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine

C21H27N3O2 — CID 20519781

IUPAC1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine
SMILESCc1ccc(CN2CC([N+](=O)[O-])CN2Cc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C21H27N3O2/c1-15-5-7-19(17(3)9-15)11-22-13-21(24(25)26)14-23(22)12-20-8-6-16(2)10-18(20)4/h5-10,21H,11-14H2,1-4H3
InChIKeyMPVBHIBKFJRJFH-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.80
Rot. Bonds5

About 1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine

1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine (PubChem CID 20519781) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine.

Molecular Properties

Compound Name1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine
PubChem CID20519781
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine
SMILESCc1ccc(CN2CC([N+](=O)[O-])CN2Cc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C21H27N3O2/c1-15-5-7-19(17(3)9-15)11-22-13-21(24(25)26)14-23(22)12-20-8-6-16(2)10-18(20)4/h5-10,21H,11-14H2,1-4H3
InChIKeyMPVBHIBKFJRJFH-UHFFFAOYSA-N
XLogP3.80
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine?
The IUPAC name of 1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine (CID 20519781) is 1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine.
What is the SMILES notation for 1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine?
The canonical SMILES for 1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine is Cc1ccc(CN2CC([N+](=O)[O-])CN2Cc2ccc(C)cc2C)c(C)c1.
What is the InChIKey of 1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine?
The InChIKey is MPVBHIBKFJRJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-5-7-19(17(3)9-15)11-22-13-21(24(25)26)14-23(22)12-20-8-6-16(2)10-18(20)4/h5-10,21H,11-14H2,1-4H3.
What are the key properties of 1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine?
1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine has a molecular weight of 353.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(2,4-dimethylphenyl)methyl]-4-nitropyrazolidine is sourced from PubChem (CID 20519781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).