3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one

C16H21N5O — CID 124989317

IUPAC3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
SMILESCn1nccc1CCC(=O)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C16H21N5O/c1-20-14(6-9-19-20)4-5-16(22)21-10-2-3-13(11-21)15-7-8-17-12-18-15/h6-9,12-13H,2-5,10-11H2,1H3/t13-/m0/s1
InChIKeyOTNYUCQTXQDJOX-ZDUSSCGKSA-N
MW299.38 g/mol
LogP1.55
Rot. Bonds4

About 3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one

3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one (PubChem CID 124989317) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
PubChem CID124989317
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
SMILESCn1nccc1CCC(=O)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C16H21N5O/c1-20-14(6-9-19-20)4-5-16(22)21-10-2-3-13(11-21)15-7-8-17-12-18-15/h6-9,12-13H,2-5,10-11H2,1H3/t13-/m0/s1
InChIKeyOTNYUCQTXQDJOX-ZDUSSCGKSA-N
XLogP1.55
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
CID 125013242
3-(2-methylpyrazol-3-yl)-1-[(3R)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 124959320
2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124965599
4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one
CID 90651078
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124964626
N-[2-oxo-2-(3-pyrimidin-4-ylpiperidin-1-yl)ethyl]methanesulfonamide
CID 110096368
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110114925
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 110096420
3-(2-methylpyrazol-3-yl)-1-[(3R)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one
CID 124979678
3-(2-methylpyrazol-3-yl)-1-[3-(pyridin-3-ylmethyl)piperidin-1-yl]propan-1-one
CID 118740370
2-[3-oxo-3-(3-pyrimidin-4-ylpiperidin-1-yl)propyl]-3H-isoindol-1-one
CID 86285552
(1-methylpyrazol-4-yl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 95845824

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one (CID 124989317) is 3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one is Cn1nccc1CCC(=O)N1CCC[C@H](c2ccncn2)C1.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one?
The InChIKey is OTNYUCQTXQDJOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O/c1-20-14(6-9-19-20)4-5-16(22)21-10-2-3-13(11-21)15-7-8-17-12-18-15/h6-9,12-13H,2-5,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one?
3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one has a molecular weight of 299.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 124989317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).