2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone

C16H17ClN2O2 — CID 114980669

IUPAC2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
SMILESCCn1nc(C)c(Cl)c1CC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H17ClN2O2/c1-3-19-13(16(17)10(2)18-19)9-14(20)11-4-5-15-12(8-11)6-7-21-15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyCRPJEQIPAIYLQF-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.23
Rot. Bonds4

About 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone (PubChem CID 114980669) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
PubChem CID114980669
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
SMILESCCn1nc(C)c(Cl)c1CC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H17ClN2O2/c1-3-19-13(16(17)10(2)18-19)9-14(20)11-4-5-15-12(8-11)6-7-21-15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyCRPJEQIPAIYLQF-UHFFFAOYSA-N
XLogP3.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,6-dimethylpyridazin-4-yl)ethanone
CID 105109801
1-(2,3-dihydro-1-benzofuran-5-yl)undecan-1-one
CID 102469747
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 115812718
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79188551
N-(2-chloroethyl)-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 63395170
1-(2-bromo-5-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 114980601
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-methyl-4-pyridinyl)ethanone
CID 106754690
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981503
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(propylamino)ethanone
CID 116562848
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543734
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 114974471

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone (CID 114980669) is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The canonical SMILES for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone is CCn1nc(C)c(Cl)c1CC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The InChIKey is CRPJEQIPAIYLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-3-19-13(16(17)10(2)18-19)9-14(20)11-4-5-15-12(8-11)6-7-21-15/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone has a molecular weight of 304.78 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone is sourced from PubChem (CID 114980669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).