[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate

C15H14Cl2N2O3 — CID 12912156

IUPAC[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
SMILESCCC(=O)Oc1c(C(=O)c2ccc(Cl)cc2Cl)c(C)nn1C
InChIInChI=1S/C15H14Cl2N2O3/c1-4-12(20)22-15-13(8(2)18-19(15)3)14(21)10-6-5-9(16)7-11(10)17/h5-7H,4H2,1-3H3
InChIKeyMXKHJNWFWHOTEI-UHFFFAOYSA-N
MW341.19 g/mol
LogP3.58
Rot. Bonds4

About [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate

[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate (PubChem CID 12912156) has the molecular formula C15H14Cl2N2O3 and a molecular weight of 341.19 g/mol. Its IUPAC name is [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate.

Molecular Properties

Compound Name[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
PubChem CID12912156
Molecular FormulaC15H14Cl2N2O3
Molecular Weight341.19 g/mol
Exact Mass340.04
IUPAC Name[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
SMILESCCC(=O)Oc1c(C(=O)c2ccc(Cl)cc2Cl)c(C)nn1C
InChIInChI=1S/C15H14Cl2N2O3/c1-4-12(20)22-15-13(8(2)18-19(15)3)14(21)10-6-5-9(16)7-11(10)17/h5-7H,4H2,1-3H3
InChIKeyMXKHJNWFWHOTEI-UHFFFAOYSA-N
XLogP3.58
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
CID 13002616
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate
CID 12912178
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
CID 13252392
[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone
CID 13277512
[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate
CID 54466990
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone
CID 54418109
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone
CID 13361381
[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
CID 12912180
[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 175362188
[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54182814

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate?
The IUPAC name of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate (CID 12912156) is [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate.
What is the SMILES notation for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate?
The canonical SMILES for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate is CCC(=O)Oc1c(C(=O)c2ccc(Cl)cc2Cl)c(C)nn1C.
What is the InChIKey of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate?
The InChIKey is MXKHJNWFWHOTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3/c1-4-12(20)22-15-13(8(2)18-19(15)3)14(21)10-6-5-9(16)7-11(10)17/h5-7H,4H2,1-3H3.
What are the key properties of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate?
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate has a molecular weight of 341.19 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate is sourced from PubChem (CID 12912156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).