1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid

C17H14Cl2N2O3 — CID 11494314

IUPAC1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C)o1
InChIInChI=1S/C17H14Cl2N2O3/c1-3-11-15(17(22)23)20-21(13-6-5-10(18)8-12(13)19)16(11)14-7-4-9(2)24-14/h4-8H,3H2,1-2H3,(H,22,23)
InChIKeyMKFAVNUQSDFLEI-UHFFFAOYSA-N
MW365.22 g/mol
LogP5.01
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid

1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid (PubChem CID 11494314) has the molecular formula C17H14Cl2N2O3 and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid
PubChem CID11494314
Molecular FormulaC17H14Cl2N2O3
Molecular Weight365.22 g/mol
Exact Mass364.04
IUPAC Name1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C)o1
InChIInChI=1S/C17H14Cl2N2O3/c1-3-11-15(17(22)23)20-21(13-6-5-10(18)8-12(13)19)16(11)14-7-4-9(2)24-14/h4-8H,3H2,1-2H3,(H,22,23)
InChIKeyMKFAVNUQSDFLEI-UHFFFAOYSA-N
XLogP5.01
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.22
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 19356255
5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride
CID 58880293
4-(bromomethyl)-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 69238248
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
CID 87607226
8-chloro-1-(2,4-dichlorophenyl)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
CID 90921164
1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
CID 69164879
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 11547806
1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430854

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid (CID 11494314) is 1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid is CCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C)o1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is MKFAVNUQSDFLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3/c1-3-11-15(17(22)23)20-21(13-6-5-10(18)8-12(13)19)16(11)14-7-4-9(2)24-14/h4-8H,3H2,1-2H3,(H,22,23).
What are the key properties of 1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid?
1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 365.22 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 11494314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).