1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C18H27N5O — CID 95766711

IUPAC1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCc1cc(C)n(C[C@H]2CCCCN2C(=O)CCc2cnn(C)c2)n1
InChIInChI=1S/C18H27N5O/c1-14-10-15(2)23(20-14)13-17-6-4-5-9-22(17)18(24)8-7-16-11-19-21(3)12-16/h10-12,17H,4-9,13H2,1-3H3/t17-/m1/s1
InChIKeyPDRUCXNPLQOFNC-QGZVFWFLSA-N
MW329.45 g/mol
LogP2.25
Rot. Bonds5

About 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 95766711) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID95766711
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCc1cc(C)n(C[C@H]2CCCCN2C(=O)CCc2cnn(C)c2)n1
InChIInChI=1S/C18H27N5O/c1-14-10-15(2)23(20-14)13-17-6-4-5-9-22(17)18(24)8-7-16-11-19-21(3)12-16/h10-12,17H,4-9,13H2,1-3H3/t17-/m1/s1
InChIKeyPDRUCXNPLQOFNC-QGZVFWFLSA-N
XLogP2.25
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 56778992
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 95605895
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 56778972
[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone
CID 95350973
3,5-dimethyl-1-[[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyrazole
CID 56780569
1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95605886
[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 129461582
2-(tert-butylamino)-1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95766721
1-[2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 95766670
2-[(1S)-cyclopent-2-en-1-yl]-1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95602913
(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95602974
3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262558

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 95766711) is 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is Cc1cc(C)n(C[C@H]2CCCCN2C(=O)CCc2cnn(C)c2)n1.
What is the InChIKey of 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is PDRUCXNPLQOFNC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N5O/c1-14-10-15(2)23(20-14)13-17-6-4-5-9-22(17)18(24)8-7-16-11-19-21(3)12-16/h10-12,17H,4-9,13H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 329.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 95766711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).