2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone

C13H20ClN3O2 — CID 110023388

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCC(C(C)O)C2)c(C)c1Cl
InChIInChI=1S/C13H20ClN3O2/c1-8-13(14)9(2)17(15-8)7-12(19)16-5-4-11(6-16)10(3)18/h10-11,18H,4-7H2,1-3H3
InChIKeyJCVMLXHFIPBYIL-UHFFFAOYSA-N
MW285.77 g/mol
LogP1.38
Rot. Bonds3

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone (PubChem CID 110023388) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
PubChem CID110023388
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCC(C(C)O)C2)c(C)c1Cl
InChIInChI=1S/C13H20ClN3O2/c1-8-13(14)9(2)17(15-8)7-12(19)16-5-4-11(6-16)10(3)18/h10-11,18H,4-7H2,1-3H3
InChIKeyJCVMLXHFIPBYIL-UHFFFAOYSA-N
XLogP1.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone (CID 110023388) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone is Cc1nn(CC(=O)N2CCC(C(C)O)C2)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is JCVMLXHFIPBYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-8-13(14)9(2)17(15-8)7-12(19)16-5-4-11(6-16)10(3)18/h10-11,18H,4-7H2,1-3H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 285.77 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110023388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).