3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole

C13H19ClN6O — CID 167918281

IUPAC3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(Cc2c(Cl)cnn2C)C1
InChIInChI=1S/C13H19ClN6O/c1-18-8-15-17-13(18)11-4-9(21-3)6-20(11)7-12-10(14)5-16-19(12)2/h5,8-9,11H,4,6-7H2,1-3H3/t9-,11+/m1/s1
InChIKeyYRDXXQVLLWLIBG-KOLCDFICSA-N
MW310.79 g/mol
LogP1.16
Rot. Bonds4

About 3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole

3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 167918281) has the molecular formula C13H19ClN6O and a molecular weight of 310.79 g/mol. Its IUPAC name is 3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
PubChem CID167918281
Molecular FormulaC13H19ClN6O
Molecular Weight310.79 g/mol
Exact Mass310.13
IUPAC Name3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(Cc2c(Cl)cnn2C)C1
InChIInChI=1S/C13H19ClN6O/c1-18-8-15-17-13(18)11-4-9(21-3)6-20(11)7-12-10(14)5-16-19(12)2/h5,8-9,11H,4,6-7H2,1-3H3/t9-,11+/m1/s1
InChIKeyYRDXXQVLLWLIBG-KOLCDFICSA-N
XLogP1.16
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole (CID 167918281) is 3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole is CO[C@@H]1C[C@@H](c2nncn2C)N(Cc2c(Cl)cnn2C)C1.
What is the InChIKey of 3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The InChIKey is YRDXXQVLLWLIBG-KOLCDFICSA-N. The full InChI is InChI=1S/C13H19ClN6O/c1-18-8-15-17-13(18)11-4-9(21-3)6-20(11)7-12-10(14)5-16-19(12)2/h5,8-9,11H,4,6-7H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of 3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 310.79 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 167918281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).