(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one

C18H29ClN4O — CID 92582203

IUPAC(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESC[C@H](Cn1cc(Cl)cn1)C(=O)N1CCCC[C@@H]1CCN1CCCC1
InChIInChI=1S/C18H29ClN4O/c1-15(13-22-14-16(19)12-20-22)18(24)23-10-3-2-6-17(23)7-11-21-8-4-5-9-21/h12,14-15,17H,2-11,13H2,1H3/t15-,17-/m1/s1
InChIKeyYTWXHFUONUQYLR-NVXWUHKLSA-N
MW352.91 g/mol
LogP3.04
Rot. Bonds6

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

(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one (PubChem CID 92582203) has the molecular formula C18H29ClN4O and a molecular weight of 352.91 g/mol. Its IUPAC name is (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
PubChem CID92582203
Molecular FormulaC18H29ClN4O
Molecular Weight352.91 g/mol
Exact Mass352.20
IUPAC Name(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESC[C@H](Cn1cc(Cl)cn1)C(=O)N1CCCC[C@@H]1CCN1CCCC1
InChIInChI=1S/C18H29ClN4O/c1-15(13-22-14-16(19)12-20-22)18(24)23-10-3-2-6-17(23)7-11-21-8-4-5-9-21/h12,14-15,17H,2-11,13H2,1H3/t15-,17-/m1/s1
InChIKeyYTWXHFUONUQYLR-NVXWUHKLSA-N
XLogP3.04
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 92604590
3-(4-chloropyrazol-1-yl)-1-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one
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(2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
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2-methyl-1-[2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 46957978
1-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one (CID 92582203) is (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one is C[C@H](Cn1cc(Cl)cn1)C(=O)N1CCCC[C@@H]1CCN1CCCC1.
What is the InChIKey of (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The InChIKey is YTWXHFUONUQYLR-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H29ClN4O/c1-15(13-22-14-16(19)12-20-22)18(24)23-10-3-2-6-17(23)7-11-21-8-4-5-9-21/h12,14-15,17H,2-11,13H2,1H3/t15-,17-/m1/s1.
What are the key properties of (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one has a molecular weight of 352.91 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92582203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).