(2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

C15H22N6O — CID 95603832

IUPAC(2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)[C@H](C(=O)N1CCC[C@H]1Cn1cccn1)n1cncn1
InChIInChI=1S/C15H22N6O/c1-12(2)14(21-11-16-10-18-21)15(22)20-8-3-5-13(20)9-19-7-4-6-17-19/h4,6-7,10-14H,3,5,8-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyCASGVLXYCHZVRU-UONOGXRCSA-N
MW302.38 g/mol
LogP1.36
Rot. Bonds5

About (2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

(2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 95603832) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID95603832
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)[C@H](C(=O)N1CCC[C@H]1Cn1cccn1)n1cncn1
InChIInChI=1S/C15H22N6O/c1-12(2)14(21-11-16-10-18-21)15(22)20-8-3-5-13(20)9-19-7-4-6-17-19/h4,6-7,10-14H,3,5,8-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyCASGVLXYCHZVRU-UONOGXRCSA-N
XLogP1.36
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95603680
(2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 95603282
(2R)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-methyl-2-(1,2,4-triazol-1-yl)butan-1-one
CID 95978304
(2S)-2-imidazol-1-yl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95354634
(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95603761
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
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
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 43421695

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of (2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (CID 95603832) is (2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for (2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for (2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is CC(C)[C@H](C(=O)N1CCC[C@H]1Cn1cccn1)n1cncn1.
What is the InChIKey of (2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is CASGVLXYCHZVRU-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22N6O/c1-12(2)14(21-11-16-10-18-21)15(22)20-8-3-5-13(20)9-19-7-4-6-17-19/h4,6-7,10-14H,3,5,8-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
(2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 302.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 95603832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).