2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

C18H28N6O — CID 120949721

IUPAC2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCC[C@H]1Cn1ccnn1
InChIInChI=1S/C18H28N6O/c1-13(2)11-24-15(4)17(14(3)20-24)10-18(25)23-8-5-6-16(23)12-22-9-7-19-21-22/h7,9,13,16H,5-6,8,10-12H2,1-4H3/t16-/m0/s1
InChIKeyPSARGTVBUDOFTQ-INIZCTEOSA-N
MW344.46 g/mol
LogP1.98
Rot. Bonds6

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 120949721) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID120949721
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCC[C@H]1Cn1ccnn1
InChIInChI=1S/C18H28N6O/c1-13(2)11-24-15(4)17(14(3)20-24)10-18(25)23-8-5-6-16(23)12-22-9-7-19-21-22/h7,9,13,16H,5-6,8,10-12H2,1-4H3/t16-/m0/s1
InChIKeyPSARGTVBUDOFTQ-INIZCTEOSA-N
XLogP1.98
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119468227
(2R)-N-cyclopropyl-1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]pyrrolidine-2-carboxamide
CID 51936536
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
CID 119633381
(5-methyl-2-pentan-3-ylpyrazol-3-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949713
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119650956
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 134061745
1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 95346968
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 55416025
2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 154846667
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone
CID 119472076
2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
CID 154840516
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119519183

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (CID 120949721) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCC[C@H]1Cn1ccnn1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is PSARGTVBUDOFTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N6O/c1-13(2)11-24-15(4)17(14(3)20-24)10-18(25)23-8-5-6-16(23)12-22-9-7-19-21-22/h7,9,13,16H,5-6,8,10-12H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 344.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 120949721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).