5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole

C10H12ClN3 — CID 13248996

IUPAC5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole
SMILESCc1ccc(C)n1-c1cc(Cl)n(C)n1
InChIInChI=1S/C10H12ClN3/c1-7-4-5-8(2)14(7)10-6-9(11)13(3)12-10/h4-6H,1-3H3
InChIKeyKPIDXRKBYPMQDL-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.48
Rot. Bonds1

About 5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole

5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole (PubChem CID 13248996) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is 5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole.

Molecular Properties

Compound Name5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole
PubChem CID13248996
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC Name5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole
SMILESCc1ccc(C)n1-c1cc(Cl)n(C)n1
InChIInChI=1S/C10H12ClN3/c1-7-4-5-8(2)14(7)10-6-9(11)13(3)12-10/h4-6H,1-3H3
InChIKeyKPIDXRKBYPMQDL-UHFFFAOYSA-N
XLogP2.48
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole?
The IUPAC name of 5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole (CID 13248996) is 5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole.
What is the SMILES notation for 5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole?
The canonical SMILES for 5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole is Cc1ccc(C)n1-c1cc(Cl)n(C)n1.
What is the InChIKey of 5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole?
The InChIKey is KPIDXRKBYPMQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3/c1-7-4-5-8(2)14(7)10-6-9(11)13(3)12-10/h4-6H,1-3H3.
What are the key properties of 5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole?
5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole has a molecular weight of 209.68 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole is sourced from PubChem (CID 13248996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).