3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole

C8H8ClN3 — CID 68886954

IUPAC3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole
SMILESCc1cc(-n2cccc2Cl)n[nH]1
InChIInChI=1S/C8H8ClN3/c1-6-5-8(11-10-6)12-4-2-3-7(12)9/h2-5H,1H3,(H,10,11)
InChIKeyJEQYQOVCKWTTGJ-UHFFFAOYSA-N
MW181.63 g/mol
LogP2.16
Rot. Bonds1

About 3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole

3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole (PubChem CID 68886954) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole
PubChem CID68886954
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole
SMILESCc1cc(-n2cccc2Cl)n[nH]1
InChIInChI=1S/C8H8ClN3/c1-6-5-8(11-10-6)12-4-2-3-7(12)9/h2-5H,1H3,(H,10,11)
InChIKeyJEQYQOVCKWTTGJ-UHFFFAOYSA-N
XLogP2.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole (CID 68886954) is 3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole is Cc1cc(-n2cccc2Cl)n[nH]1.
What is the InChIKey of 3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole?
The InChIKey is JEQYQOVCKWTTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c1-6-5-8(11-10-6)12-4-2-3-7(12)9/h2-5H,1H3,(H,10,11).
What are the key properties of 3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole?
3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole has a molecular weight of 181.63 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrrol-1-yl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 68886954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).