[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone

C14H14ClF2N3O — CID 114639991

IUPAC[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H14ClF2N3O/c1-19(2)5-6-20-13(11(15)8-18-20)14(21)10-4-3-9(16)7-12(10)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyXIARFWZETNFIPB-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.61
Rot. Bonds5

About [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone (PubChem CID 114639991) has the molecular formula C14H14ClF2N3O and a molecular weight of 313.74 g/mol. Its IUPAC name is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone
PubChem CID114639991
Molecular FormulaC14H14ClF2N3O
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H14ClF2N3O/c1-19(2)5-6-20-13(11(15)8-18-20)14(21)10-4-3-9(16)7-12(10)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyXIARFWZETNFIPB-UHFFFAOYSA-N
XLogP2.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone
CID 115802609
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-chloro-4-methylphenyl)methanone
CID 106865161
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 114641499
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-fluorophenyl)ethanone
CID 114639082
(4-chloro-1-propylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanone
CID 115805703
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 105129674
(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802753
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,4-difluorophenyl)methanone
CID 114639985
(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanone
CID 115803927
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-iodophenyl)methanone
CID 115802696
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrimidin-5-ylmethanone
CID 102923235
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105065086

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone (CID 114639991) is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone is CN(C)CCn1ncc(Cl)c1C(=O)c1ccc(F)cc1F.
What is the InChIKey of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is XIARFWZETNFIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O/c1-19(2)5-6-20-13(11(15)8-18-20)14(21)10-4-3-9(16)7-12(10)17/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone?
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 313.74 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 114639991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).