2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine

C22H27N5 — CID 30936152

IUPAC2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine
SMILESCc1cnc(C)c(-c2cccc(-c3ccn(C[C@H]4CCCN(C)C4)n3)c2)n1
InChIInChI=1S/C22H27N5/c1-16-13-23-17(2)22(24-16)20-8-4-7-19(12-20)21-9-11-27(25-21)15-18-6-5-10-26(3)14-18/h4,7-9,11-13,18H,5-6,10,14-15H2,1-3H3/t18-/m0/s1
InChIKeyNLEQNOIZVXQNKO-SFHVURJKSA-N
MW361.49 g/mol
LogP3.97
Rot. Bonds4

About 2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine

2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine (PubChem CID 30936152) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine.

Molecular Properties

Compound Name2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine
PubChem CID30936152
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine
SMILESCc1cnc(C)c(-c2cccc(-c3ccn(C[C@H]4CCCN(C)C4)n3)c2)n1
InChIInChI=1S/C22H27N5/c1-16-13-23-17(2)22(24-16)20-8-4-7-19(12-20)21-9-11-27(25-21)15-18-6-5-10-26(3)14-18/h4,7-9,11-13,18H,5-6,10,14-15H2,1-3H3/t18-/m0/s1
InChIKeyNLEQNOIZVXQNKO-SFHVURJKSA-N
XLogP3.97
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine?
The IUPAC name of 2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine (CID 30936152) is 2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine.
What is the SMILES notation for 2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine?
The canonical SMILES for 2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine is Cc1cnc(C)c(-c2cccc(-c3ccn(C[C@H]4CCCN(C)C4)n3)c2)n1.
What is the InChIKey of 2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine?
The InChIKey is NLEQNOIZVXQNKO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5/c1-16-13-23-17(2)22(24-16)20-8-4-7-19(12-20)21-9-11-27(25-21)15-18-6-5-10-26(3)14-18/h4,7-9,11-13,18H,5-6,10,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of 2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine?
2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine has a molecular weight of 361.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[3-[1-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazol-3-yl]phenyl]pyrazine is sourced from PubChem (CID 30936152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).