5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C26H31N7 — CID 163539178

IUPAC5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC=C(c1cc(C)n(-c2ccc(C(C)C)cc2)n1)N1CCCC(c2cc(C)nc3ncnn23)C1
InChIInChI=1S/C26H31N7/c1-17(2)21-8-10-23(11-9-21)32-19(4)14-24(30-32)20(5)31-12-6-7-22(15-31)25-13-18(3)29-26-27-16-28-33(25)26/h8-11,13-14,16-17,22H,5-7,12,15H2,1-4H3
InChIKeyDZOXVIORBOPFKZ-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.90
Rot. Bonds5

About 5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 163539178) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID163539178
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC=C(c1cc(C)n(-c2ccc(C(C)C)cc2)n1)N1CCCC(c2cc(C)nc3ncnn23)C1
InChIInChI=1S/C26H31N7/c1-17(2)21-8-10-23(11-9-21)32-19(4)14-24(30-32)20(5)31-12-6-7-22(15-31)25-13-18(3)29-26-27-16-28-33(25)26/h8-11,13-14,16-17,22H,5-7,12,15H2,1-4H3
InChIKeyDZOXVIORBOPFKZ-UHFFFAOYSA-N
XLogP4.90
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 163539178) is 5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is C=C(c1cc(C)n(-c2ccc(C(C)C)cc2)n1)N1CCCC(c2cc(C)nc3ncnn23)C1.
What is the InChIKey of 5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DZOXVIORBOPFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7/c1-17(2)21-8-10-23(11-9-21)32-19(4)14-24(30-32)20(5)31-12-6-7-22(15-31)25-13-18(3)29-26-27-16-28-33(25)26/h8-11,13-14,16-17,22H,5-7,12,15H2,1-4H3.
What are the key properties of 5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 441.58 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[1-[1-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]ethenyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 163539178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).