2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine

C21H28ClN7 — CID 133361873

IUPAC2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine
SMILESCc1cc(C)n(-c2cncc(N3CCCC3c3c(C)nn(CC(C)C)c3Cl)n2)n1
InChIInChI=1S/C21H28ClN7/c1-13(2)12-28-21(22)20(16(5)26-28)17-7-6-8-27(17)18-10-23-11-19(24-18)29-15(4)9-14(3)25-29/h9-11,13,17H,6-8,12H2,1-5H3
InChIKeyZJDQPBKVKTWMHG-UHFFFAOYSA-N
MW413.96 g/mol
LogP4.43
Rot. Bonds5

About 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine

2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine (PubChem CID 133361873) has the molecular formula C21H28ClN7 and a molecular weight of 413.96 g/mol. Its IUPAC name is 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine.

Molecular Properties

Compound Name2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine
PubChem CID133361873
Molecular FormulaC21H28ClN7
Molecular Weight413.96 g/mol
Exact Mass413.21
IUPAC Name2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine
SMILESCc1cc(C)n(-c2cncc(N3CCCC3c3c(C)nn(CC(C)C)c3Cl)n2)n1
InChIInChI=1S/C21H28ClN7/c1-13(2)12-28-21(22)20(16(5)26-28)17-7-6-8-27(17)18-10-23-11-19(24-18)29-15(4)9-14(3)25-29/h9-11,13,17H,6-8,12H2,1-5H3
InChIKeyZJDQPBKVKTWMHG-UHFFFAOYSA-N
XLogP4.43
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.96
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine?
The IUPAC name of 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine (CID 133361873) is 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine.
What is the SMILES notation for 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine?
The canonical SMILES for 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine is Cc1cc(C)n(-c2cncc(N3CCCC3c3c(C)nn(CC(C)C)c3Cl)n2)n1.
What is the InChIKey of 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine?
The InChIKey is ZJDQPBKVKTWMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7/c1-13(2)12-28-21(22)20(16(5)26-28)17-7-6-8-27(17)18-10-23-11-19(24-18)29-15(4)9-14(3)25-29/h9-11,13,17H,6-8,12H2,1-5H3.
What are the key properties of 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine?
2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine has a molecular weight of 413.96 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine is sourced from PubChem (CID 133361873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).