1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone

C14H13ClF2N2O2 — CID 115815289

IUPAC1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone
SMILESCOCCn1ncc(Cl)c1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H13ClF2N2O2/c1-21-5-4-19-14(10(15)8-18-19)13(20)7-9-2-3-11(16)12(17)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyVHHPIAKYQVRAOF-UHFFFAOYSA-N
MW314.72 g/mol
LogP2.89
Rot. Bonds6

About 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 115815289) has the molecular formula C14H13ClF2N2O2 and a molecular weight of 314.72 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone
PubChem CID115815289
Molecular FormulaC14H13ClF2N2O2
Molecular Weight314.72 g/mol
Exact Mass314.06
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone
SMILESCOCCn1ncc(Cl)c1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H13ClF2N2O2/c1-21-5-4-19-14(10(15)8-18-19)13(20)7-9-2-3-11(16)12(17)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyVHHPIAKYQVRAOF-UHFFFAOYSA-N
XLogP2.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
CID 114639108
(4-bromo-2,6-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815191
(2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107537998
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone
CID 114641389
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-fluorophenyl)ethanone
CID 114639082
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenoxyethanone
CID 114639797
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one
CID 105135461
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
CID 115815222
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-one
CID 115815131
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-methylphenyl)methanone
CID 115815253
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methoxy-2-methylpropan-1-one
CID 114641356
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone (CID 115815289) is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone is COCCn1ncc(Cl)c1C(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone?
The InChIKey is VHHPIAKYQVRAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N2O2/c1-21-5-4-19-14(10(15)8-18-19)13(20)7-9-2-3-11(16)12(17)6-9/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone?
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 314.72 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 115815289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).