3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one

C17H18N6O2 — CID 167842497

IUPAC3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one
SMILESCOc1ccccc1-c1cn(C2CCN(c3ccn(C)n3)C2=O)nn1
InChIInChI=1S/C17H18N6O2/c1-21-9-8-16(19-21)22-10-7-14(17(22)24)23-11-13(18-20-23)12-5-3-4-6-15(12)25-2/h3-6,8-9,11,14H,7,10H2,1-2H3
InChIKeyBXMLZYCKTOXTLB-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.67
Rot. Bonds4

About 3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one

3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one (PubChem CID 167842497) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one
PubChem CID167842497
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one
SMILESCOc1ccccc1-c1cn(C2CCN(c3ccn(C)n3)C2=O)nn1
InChIInChI=1S/C17H18N6O2/c1-21-9-8-16(19-21)22-10-7-14(17(22)24)23-11-13(18-20-23)12-5-3-4-6-15(12)25-2/h3-6,8-9,11,14H,7,10H2,1-2H3
InChIKeyBXMLZYCKTOXTLB-UHFFFAOYSA-N
XLogP1.67
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one (CID 167842497) is 3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one is COc1ccccc1-c1cn(C2CCN(c3ccn(C)n3)C2=O)nn1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one?
The InChIKey is BXMLZYCKTOXTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-21-9-8-16(19-21)22-10-7-14(17(22)24)23-11-13(18-20-23)12-5-3-4-6-15(12)25-2/h3-6,8-9,11,14H,7,10H2,1-2H3.
What are the key properties of 3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one?
3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one has a molecular weight of 338.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)triazol-1-yl]-1-(1-methylpyrazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 167842497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).