5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole

C19H24N6 — CID 87052058

IUPAC5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
SMILESCCn1ncc(CN2CCCC2c2nc(-c3ccccc3)n[nH]2)c1C
InChIInChI=1S/C19H24N6/c1-3-25-14(2)16(12-20-25)13-24-11-7-10-17(24)19-21-18(22-23-19)15-8-5-4-6-9-15/h4-6,8-9,12,17H,3,7,10-11,13H2,1-2H3,(H,21,22,23)
InChIKeyQSVPCYXVHMWNBL-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.33
Rot. Bonds5

About 5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole

5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole (PubChem CID 87052058) has the molecular formula C19H24N6 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
PubChem CID87052058
Molecular FormulaC19H24N6
Molecular Weight336.44 g/mol
Exact Mass336.21
IUPAC Name5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
SMILESCCn1ncc(CN2CCCC2c2nc(-c3ccccc3)n[nH]2)c1C
InChIInChI=1S/C19H24N6/c1-3-25-14(2)16(12-20-25)13-24-11-7-10-17(24)19-21-18(22-23-19)15-8-5-4-6-9-15/h4-6,8-9,12,17H,3,7,10-11,13H2,1-2H3,(H,21,22,23)
InChIKeyQSVPCYXVHMWNBL-UHFFFAOYSA-N
XLogP3.33
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole (CID 87052058) is 5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole is CCn1ncc(CN2CCCC2c2nc(-c3ccccc3)n[nH]2)c1C.
What is the InChIKey of 5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The InChIKey is QSVPCYXVHMWNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6/c1-3-25-14(2)16(12-20-25)13-24-11-7-10-17(24)19-21-18(22-23-19)15-8-5-4-6-9-15/h4-6,8-9,12,17H,3,7,10-11,13H2,1-2H3,(H,21,22,23).
What are the key properties of 5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole has a molecular weight of 336.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 87052058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).