3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole

C13H13Cl2N3 — CID 166849131

IUPAC3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole
SMILESCC1(C)Cc2c(-c3cc(Cl)ncc3Cl)cnn2C1
InChIInChI=1S/C13H13Cl2N3/c1-13(2)4-11-9(5-17-18(11)7-13)8-3-12(15)16-6-10(8)14/h3,5-6H,4,7H2,1-2H3
InChIKeyBNLAXJCZDWLCPQ-UHFFFAOYSA-N
MW282.17 g/mol
LogP3.83
Rot. Bonds1

About 3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole

3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole (PubChem CID 166849131) has the molecular formula C13H13Cl2N3 and a molecular weight of 282.17 g/mol. Its IUPAC name is 3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole
PubChem CID166849131
Molecular FormulaC13H13Cl2N3
Molecular Weight282.17 g/mol
Exact Mass281.05
IUPAC Name3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole
SMILESCC1(C)Cc2c(-c3cc(Cl)ncc3Cl)cnn2C1
InChIInChI=1S/C13H13Cl2N3/c1-13(2)4-11-9(5-17-18(11)7-13)8-3-12(15)16-6-10(8)14/h3,5-6H,4,7H2,1-2H3
InChIKeyBNLAXJCZDWLCPQ-UHFFFAOYSA-N
XLogP3.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole?
The IUPAC name of 3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole (CID 166849131) is 3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole.
What is the SMILES notation for 3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole?
The canonical SMILES for 3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole is CC1(C)Cc2c(-c3cc(Cl)ncc3Cl)cnn2C1.
What is the InChIKey of 3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole?
The InChIKey is BNLAXJCZDWLCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3/c1-13(2)4-11-9(5-17-18(11)7-13)8-3-12(15)16-6-10(8)14/h3,5-6H,4,7H2,1-2H3.
What are the key properties of 3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole?
3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole has a molecular weight of 282.17 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-4-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 166849131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).