(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one

C13H20ClN3O — CID 39891762

IUPAC(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCCN(C(=O)[C@H](C)Cn2cc(Cl)cn2)C1
InChIInChI=1S/C13H20ClN3O/c1-10-4-3-5-16(7-10)13(18)11(2)8-17-9-12(14)6-15-17/h6,9-11H,3-5,7-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyDHCQSMGFSFDZOY-GHMZBOCLSA-N
MW269.78 g/mol
LogP2.43
Rot. Bonds3

About (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one

(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 39891762) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID39891762
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCCN(C(=O)[C@H](C)Cn2cc(Cl)cn2)C1
InChIInChI=1S/C13H20ClN3O/c1-10-4-3-5-16(7-10)13(18)11(2)8-17-9-12(14)6-15-17/h6,9-11H,3-5,7-8H2,1-2H3/t10-,11-/m1/s1
InChIKeyDHCQSMGFSFDZOY-GHMZBOCLSA-N
XLogP2.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one
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2-methyl-1-(3-methylpiperidin-1-yl)-3-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one (CID 39891762) is (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one is C[C@@H]1CCCN(C(=O)[C@H](C)Cn2cc(Cl)cn2)C1.
What is the InChIKey of (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is DHCQSMGFSFDZOY-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-10-4-3-5-16(7-10)13(18)11(2)8-17-9-12(14)6-15-17/h6,9-11H,3-5,7-8H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?
(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 269.78 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 39891762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).