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

C15H20ClN5O — CID 95569308

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCC[C@@H]2c2cnn(C)c2)c(C)c1Cl
InChIInChI=1S/C15H20ClN5O/c1-10-15(16)11(2)21(18-10)9-14(22)20-6-4-5-13(20)12-7-17-19(3)8-12/h7-8,13H,4-6,9H2,1-3H3/t13-/m1/s1
InChIKeyHSBNIPDKRHCGSH-CYBMUJFWSA-N
MW321.81 g/mol
LogP2.25
Rot. Bonds3

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

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 95569308) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID95569308
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCC[C@@H]2c2cnn(C)c2)c(C)c1Cl
InChIInChI=1S/C15H20ClN5O/c1-10-15(16)11(2)21(18-10)9-14(22)20-6-4-5-13(20)12-7-17-19(3)8-12/h7-8,13H,4-6,9H2,1-3H3/t13-/m1/s1
InChIKeyHSBNIPDKRHCGSH-CYBMUJFWSA-N
XLogP2.25
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (CID 95569308) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is Cc1nn(CC(=O)N2CCC[C@@H]2c2cnn(C)c2)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is HSBNIPDKRHCGSH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20ClN5O/c1-10-15(16)11(2)21(18-10)9-14(22)20-6-4-5-13(20)12-7-17-19(3)8-12/h7-8,13H,4-6,9H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 321.81 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95569308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).