2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide

C17H27N7O — CID 95287104

IUPAC2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCc1nc(C)n(C[C@@H]2CCCN2CC(=O)N(C)Cc2cnn(C)c2)n1
InChIInChI=1S/C17H27N7O/c1-13-19-14(2)24(20-13)11-16-6-5-7-23(16)12-17(25)21(3)9-15-8-18-22(4)10-15/h8,10,16H,5-7,9,11-12H2,1-4H3/t16-/m0/s1
InChIKeyXMJDSDFBRINKCO-INIZCTEOSA-N
MW345.45 g/mol
LogP0.75
Rot. Bonds6

About 2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide

2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 95287104) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID95287104
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCc1nc(C)n(C[C@@H]2CCCN2CC(=O)N(C)Cc2cnn(C)c2)n1
InChIInChI=1S/C17H27N7O/c1-13-19-14(2)24(20-13)11-16-6-5-7-23(16)12-17(25)21(3)9-15-8-18-22(4)10-15/h8,10,16H,5-7,9,11-12H2,1-4H3/t16-/m0/s1
InChIKeyXMJDSDFBRINKCO-INIZCTEOSA-N
XLogP0.75
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide with MolForge

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Related Compounds

N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 56780518
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CID 95609417
2-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 95979309
N-methyl-2-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 94453500
2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 95291830
2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 95309298
(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-(2-methylprop-2-enyl)piperidine
CID 95305553
2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 95750486
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]acetamide
CID 97004471
3,5-dimethyl-1-[[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyrazole
CID 56780569
N-[(4-ethylphenyl)methyl]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylacetamide
CID 110922021
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CID 95333562

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 95287104) is 2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is Cc1nc(C)n(C[C@@H]2CCCN2CC(=O)N(C)Cc2cnn(C)c2)n1.
What is the InChIKey of 2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is XMJDSDFBRINKCO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27N7O/c1-13-19-14(2)24(20-13)11-16-6-5-7-23(16)12-17(25)21(3)9-15-8-18-22(4)10-15/h8,10,16H,5-7,9,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 345.45 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 95287104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).