2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

C18H28N6O — CID 95736411

IUPAC2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C18H28N6O/c1-13(2)9-23-15(4)17(14(3)21-23)8-18(25)22-7-5-6-16(10-22)24-12-19-11-20-24/h11-13,16H,5-10H2,1-4H3/t16-/m1/s1
InChIKeySHOHYDQLIHTENY-MRXNPFEDSA-N
MW344.46 g/mol
LogP2.15
Rot. Bonds5

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 95736411) 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-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
PubChem CID95736411
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCC[C@@H](n2cncn2)C1
InChIInChI=1S/C18H28N6O/c1-13(2)9-23-15(4)17(14(3)21-23)8-18(25)22-7-5-6-16(10-22)24-12-19-11-20-24/h11-13,16H,5-10H2,1-4H3/t16-/m1/s1
InChIKeySHOHYDQLIHTENY-MRXNPFEDSA-N
XLogP2.15
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
CID 154840516
1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 47049895
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 134061745
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 126804105
2-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736565
(3S)-3-(1,2,4-triazol-1-yl)-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]piperidine-1-carboxamide
CID 124608677
2-(2-propan-2-yloxyphenyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736686
3-(2-methylpropylsulfonyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736560
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119519183
(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 125153148
1-[4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021675
(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95761478

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (CID 95736411) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCC[C@@H](n2cncn2)C1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is SHOHYDQLIHTENY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N6O/c1-13(2)9-23-15(4)17(14(3)21-23)8-18(25)22-7-5-6-16(10-22)24-12-19-11-20-24/h11-13,16H,5-10H2,1-4H3/t16-/m1/s1.
What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 344.46 g/mol, XLogP of 2.15, 5 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-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95736411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).