(2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

C17H26N6O — CID 95603282

IUPAC(2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cnn(C[C@H]2CCCCN2C(=O)[C@H](C(C)C)n2cncn2)c1
InChIInChI=1S/C17H26N6O/c1-13(2)16(23-12-18-11-20-23)17(24)22-7-5-4-6-15(22)10-21-9-14(3)8-19-21/h8-9,11-13,15-16H,4-7,10H2,1-3H3/t15-,16+/m1/s1
InChIKeyJTYVIYXBEDVGJN-CVEARBPZSA-N
MW330.44 g/mol
LogP2.06
Rot. Bonds5

About (2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one

(2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 95603282) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is (2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID95603282
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name(2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cnn(C[C@H]2CCCCN2C(=O)[C@H](C(C)C)n2cncn2)c1
InChIInChI=1S/C17H26N6O/c1-13(2)16(23-12-18-11-20-23)17(24)22-7-5-4-6-15(22)10-21-9-14(3)8-19-21/h8-9,11-13,15-16H,4-7,10H2,1-3H3/t15-,16+/m1/s1
InChIKeyJTYVIYXBEDVGJN-CVEARBPZSA-N
XLogP2.06
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.06
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-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 95603290
(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
[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 56779011
3-(2-methylpropoxy)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 95349364
(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 95603258
2-cyclopentyloxy-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95603267
2-[cyclopropyl(methyl)amino]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95607626
2-[(2R)-1-acetylpiperidin-2-yl]-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 95351455
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 43421695
(4-methyloxan-4-yl)-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 154747951
1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 46957693

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of (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) is (2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for (2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for (2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is Cc1cnn(C[C@H]2CCCCN2C(=O)[C@H](C(C)C)n2cncn2)c1.
What is the InChIKey of (2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is JTYVIYXBEDVGJN-CVEARBPZSA-N. The full InChI is InChI=1S/C17H26N6O/c1-13(2)16(23-12-18-11-20-23)17(24)22-7-5-4-6-15(22)10-21-9-14(3)8-19-21/h8-9,11-13,15-16H,4-7,10H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one?
(2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 330.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 95603282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).