3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one

C13H17ClN4O — CID 15943589

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(C(=O)CCn2nc(C)c(Cl)c2C)n1
InChIInChI=1S/C13H17ClN4O/c1-8-7-9(2)18(15-8)12(19)5-6-17-11(4)13(14)10(3)16-17/h7H,5-6H2,1-4H3
InChIKeyIIIZXJBAFDSPMT-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.70
Rot. Bonds3

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 15943589) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID15943589
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(C(=O)CCn2nc(C)c(Cl)c2C)n1
InChIInChI=1S/C13H17ClN4O/c1-8-7-9(2)18(15-8)12(19)5-6-17-11(4)13(14)10(3)16-17/h7H,5-6H2,1-4H3
InChIKeyIIIZXJBAFDSPMT-UHFFFAOYSA-N
XLogP2.70
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 15943589) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(C(=O)CCn2nc(C)c(Cl)c2C)n1.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is IIIZXJBAFDSPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-8-7-9(2)18(15-8)12(19)5-6-17-11(4)13(14)10(3)16-17/h7H,5-6H2,1-4H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 280.76 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 15943589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).