1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid

C14H14Cl2N2O2 — CID 107430854

IUPAC1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccc(Cl)cc2Cl)c(CC)c1C(=O)O
InChIInChI=1S/C14H14Cl2N2O2/c1-3-10-13(14(19)20)11(4-2)18(17-10)12-6-5-8(15)7-9(12)16/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyKOXVTERVRNGRBX-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.00
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid

1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid (PubChem CID 107430854) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid
PubChem CID107430854
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccc(Cl)cc2Cl)c(CC)c1C(=O)O
InChIInChI=1S/C14H14Cl2N2O2/c1-3-10-13(14(19)20)11(4-2)18(17-10)12-6-5-8(15)7-9(12)16/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyKOXVTERVRNGRBX-UHFFFAOYSA-N
XLogP4.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)-5-ethyl-3-[(Z)-hex-3-enyl]pyrazole-4-carboxylic acid
CID 134086144
1-(2,5-dichlorophenyl)-3-ethyl-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3687135
1-(2,5-dichlorophenyl)-3-ethyl-5-phenylpyrazole-4-carboxylic acid
CID 3344991
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
CID 3273995
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 107430889
5-chloro-1-(2,4-dichlorophenyl)-3-ethyl-4-nitropyrazole
CID 66020319
5-amino-1-(3-chlorophenyl)-3-ethylpyrazole-4-carboxylic acid
CID 71255665
3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid
CID 107430910
5-chloro-1-(3-chloro-4-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43328292
2-[1-(2-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetic acid
CID 79220424
5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 82362448

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid (CID 107430854) is 1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid is CCc1nn(-c2ccc(Cl)cc2Cl)c(CC)c1C(=O)O.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid?
The InChIKey is KOXVTERVRNGRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-3-10-13(14(19)20)11(4-2)18(17-10)12-6-5-8(15)7-9(12)16/h5-7H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid?
1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid has a molecular weight of 313.18 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107430854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).