1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone

C15H17ClN2O — CID 82779650

IUPAC1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cn(C(C)C)nc2C)cc1Cl
InChIInChI=1S/C15H17ClN2O/c1-9(2)18-8-14(10(3)17-18)12-5-6-13(11(4)19)15(16)7-12/h5-9H,1-4H3
InChIKeyDNOVTFQUYFHJCP-UHFFFAOYSA-N
MW276.77 g/mol
LogP4.30
Rot. Bonds3

About 1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone

1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone (PubChem CID 82779650) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone
PubChem CID82779650
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cn(C(C)C)nc2C)cc1Cl
InChIInChI=1S/C15H17ClN2O/c1-9(2)18-8-14(10(3)17-18)12-5-6-13(11(4)19)15(16)7-12/h5-9H,1-4H3
InChIKeyDNOVTFQUYFHJCP-UHFFFAOYSA-N
XLogP4.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone (CID 82779650) is 1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone is CC(=O)c1ccc(-c2cn(C(C)C)nc2C)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone?
The InChIKey is DNOVTFQUYFHJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-9(2)18-8-14(10(3)17-18)12-5-6-13(11(4)19)15(16)7-12/h5-9H,1-4H3.
What are the key properties of 1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone?
1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone has a molecular weight of 276.77 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 82779650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).