4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole

C18H22N6 — CID 56894465

IUPAC4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole
SMILESCc1cc(C)n(C2CCN(Cc3cn(-c4ccccc4)nn3)C2)n1
InChIInChI=1S/C18H22N6/c1-14-10-15(2)24(20-14)18-8-9-22(13-18)11-16-12-23(21-19-16)17-6-4-3-5-7-17/h3-7,10,12,18H,8-9,11,13H2,1-2H3
InChIKeyLFTJXGHDDZSABE-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.53
Rot. Bonds4

About 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole

4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole (PubChem CID 56894465) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole
PubChem CID56894465
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole
SMILESCc1cc(C)n(C2CCN(Cc3cn(-c4ccccc4)nn3)C2)n1
InChIInChI=1S/C18H22N6/c1-14-10-15(2)24(20-14)18-8-9-22(13-18)11-16-12-23(21-19-16)17-6-4-3-5-7-17/h3-7,10,12,18H,8-9,11,13H2,1-2H3
InChIKeyLFTJXGHDDZSABE-UHFFFAOYSA-N
XLogP2.53
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole?
The IUPAC name of 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole (CID 56894465) is 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole.
What is the SMILES notation for 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole?
The canonical SMILES for 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole is Cc1cc(C)n(C2CCN(Cc3cn(-c4ccccc4)nn3)C2)n1.
What is the InChIKey of 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole?
The InChIKey is LFTJXGHDDZSABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-14-10-15(2)24(20-14)18-8-9-22(13-18)11-16-12-23(21-19-16)17-6-4-3-5-7-17/h3-7,10,12,18H,8-9,11,13H2,1-2H3.
What are the key properties of 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole?
4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole has a molecular weight of 322.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-phenyltriazole is sourced from PubChem (CID 56894465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).