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

C14H14Cl3N3O — CID 115802609

IUPAC[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H14Cl3N3O/c1-19(2)5-6-20-13(12(17)8-18-20)14(21)10-7-9(15)3-4-11(10)16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJNKQUYPQBPTGCR-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.64
Rot. Bonds5

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

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone (PubChem CID 115802609) has the molecular formula C14H14Cl3N3O and a molecular weight of 346.65 g/mol. Its IUPAC name is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone
PubChem CID115802609
Molecular FormulaC14H14Cl3N3O
Molecular Weight346.65 g/mol
Exact Mass345.02
IUPAC Name[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone
SMILESCN(C)CCn1ncc(Cl)c1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H14Cl3N3O/c1-19(2)5-6-20-13(12(17)8-18-20)14(21)10-7-9(15)3-4-11(10)16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJNKQUYPQBPTGCR-UHFFFAOYSA-N
XLogP3.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,4-difluorophenyl)methanone
CID 114639991
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-chloro-4-methylphenyl)methanone
CID 106865161
(3-bromo-2-chlorophenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802753
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 105129674
[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
(3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802620
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 114641499
(2-bromo-4-chlorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 107996709
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
CID 114668172

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone?
The IUPAC name of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone (CID 115802609) is [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone.
What is the SMILES notation for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone?
The canonical SMILES for [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone is CN(C)CCn1ncc(Cl)c1C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone?
The InChIKey is JNKQUYPQBPTGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3N3O/c1-19(2)5-6-20-13(12(17)8-18-20)14(21)10-7-9(15)3-4-11(10)16/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of [4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone?
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dichlorophenyl)methanone has a molecular weight of 346.65 g/mol, XLogP of 3.64, 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]-(2,5-dichlorophenyl)methanone is sourced from PubChem (CID 115802609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).