3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole

C21H28N6 — CID 167868570

IUPAC3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole
SMILESCc1ccc(C2CC(C)N(c3nnc(Cc4c(C)n[nH]c4C)n3C)C2)cc1
InChIInChI=1S/C21H28N6/c1-13-6-8-17(9-7-13)18-10-14(2)27(12-18)21-25-24-20(26(21)5)11-19-15(3)22-23-16(19)4/h6-9,14,18H,10-12H2,1-5H3,(H,22,23)
InChIKeyUEMAOMSGKAOQCW-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.44
Rot. Bonds4

About 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole

3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole (PubChem CID 167868570) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole
PubChem CID167868570
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole
SMILESCc1ccc(C2CC(C)N(c3nnc(Cc4c(C)n[nH]c4C)n3C)C2)cc1
InChIInChI=1S/C21H28N6/c1-13-6-8-17(9-7-13)18-10-14(2)27(12-18)21-25-24-20(26(21)5)11-19-15(3)22-23-16(19)4/h6-9,14,18H,10-12H2,1-5H3,(H,22,23)
InChIKeyUEMAOMSGKAOQCW-UHFFFAOYSA-N
XLogP3.44
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole (CID 167868570) is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole is Cc1ccc(C2CC(C)N(c3nnc(Cc4c(C)n[nH]c4C)n3C)C2)cc1.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole?
The InChIKey is UEMAOMSGKAOQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-13-6-8-17(9-7-13)18-10-14(2)27(12-18)21-25-24-20(26(21)5)11-19-15(3)22-23-16(19)4/h6-9,14,18H,10-12H2,1-5H3,(H,22,23).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole?
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole has a molecular weight of 364.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-5-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-1,2,4-triazole is sourced from PubChem (CID 167868570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).