3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C20H36N2 — CID 170151898

IUPAC3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESCCCCCCC(C)(CCCCCC)c1cnn2c1CCC2
InChIInChI=1S/C20H36N2/c1-4-6-8-10-14-20(3,15-11-9-7-5-2)18-17-21-22-16-12-13-19(18)22/h17H,4-16H2,1-3H3
InChIKeyJMOLLCVVQXMVKA-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.03
Rot. Bonds11

About 3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 170151898) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID170151898
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESCCCCCCC(C)(CCCCCC)c1cnn2c1CCC2
InChIInChI=1S/C20H36N2/c1-4-6-8-10-14-20(3,15-11-9-7-5-2)18-17-21-22-16-12-13-19(18)22/h17H,4-16H2,1-3H3
InChIKeyJMOLLCVVQXMVKA-UHFFFAOYSA-N
XLogP6.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-propyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 163670178
4-methyl-3-(6-methyldodecan-6-yl)pyridine
CID 134177281
4-(3-methylnonan-3-yl)-1-propan-2-ylpyrazole
CID 167088129
CID 163427439
CID 163427439
4-(7-methyltridecan-7-yl)pyridazine
CID 146508245
3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 14145814
1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875
5-ethynyl-4-(7-methyltetradecan-7-yl)-1H-pyrazole
CID 129028311
2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole
CID 146377615
5-fluoro-2-(6-methyldodecan-6-yl)pyrimidine
CID 130435856
5-(5-methylundecan-5-yl)-1H-imidazole
CID 166683864
2-(7-methyltridecan-7-yl)-1H-imidazole
CID 134415132

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of 3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 170151898) is 3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for 3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for 3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is CCCCCCC(C)(CCCCCC)c1cnn2c1CCC2.
What is the InChIKey of 3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is JMOLLCVVQXMVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2/c1-4-6-8-10-14-20(3,15-11-9-7-5-2)18-17-21-22-16-12-13-19(18)22/h17H,4-16H2,1-3H3.
What are the key properties of 3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 304.52 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyltridecan-7-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 170151898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).