(2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C13H18N6O — CID 95603680

IUPAC(2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCC[C@@H]1Cn1cccn1)n1cncn1
InChIInChI=1S/C13H18N6O/c1-11(19-10-14-9-16-19)13(20)18-7-2-4-12(18)8-17-6-3-5-15-17/h3,5-6,9-12H,2,4,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyHWRNIFXETVGNLK-VXGBXAGGSA-N
MW274.33 g/mol
LogP0.73
Rot. Bonds4

About (2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

(2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 95603680) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID95603680
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name(2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCC[C@@H]1Cn1cccn1)n1cncn1
InChIInChI=1S/C13H18N6O/c1-11(19-10-14-9-16-19)13(20)18-7-2-4-12(18)8-17-6-3-5-15-17/h3,5-6,9-12H,2,4,7-8H2,1H3/t11-,12-/m1/s1
InChIKeyHWRNIFXETVGNLK-VXGBXAGGSA-N
XLogP0.73
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 95603832
(2S)-2-imidazol-1-yl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95354634
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 43421695
(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95603761
(2R)-2-(benzimidazol-1-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95602733
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603863
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95315184
[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]hexan-2-yl]urea
CID 95603907
cyclobutyl-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 73440121
(2R)-2-methoxy-2-phenyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603784
(2S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95312596

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 95603680) is (2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is C[C@H](C(=O)N1CCC[C@@H]1Cn1cccn1)n1cncn1.
What is the InChIKey of (2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is HWRNIFXETVGNLK-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H18N6O/c1-11(19-10-14-9-16-19)13(20)18-7-2-4-12(18)8-17-6-3-5-15-17/h3,5-6,9-12H,2,4,7-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
(2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 274.33 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 95603680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).