1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid

C16H18Cl2N2O4 — CID 23105600

IUPAC1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid
SMILESCCC1C(C(=O)O)=NN(c2ccc(Cl)cc2Cl)C1(CC)C(=O)OC
InChIInChI=1S/C16H18Cl2N2O4/c1-4-10-13(14(21)22)19-20(16(10,5-2)15(23)24-3)12-7-6-9(17)8-11(12)18/h6-8,10H,4-5H2,1-3H3,(H,21,22)
InChIKeyQCROHJPBNYHSFY-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.60
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid

1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid (PubChem CID 23105600) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid
PubChem CID23105600
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid
SMILESCCC1C(C(=O)O)=NN(c2ccc(Cl)cc2Cl)C1(CC)C(=O)OC
InChIInChI=1S/C16H18Cl2N2O4/c1-4-10-13(14(21)22)19-20(16(10,5-2)15(23)24-3)12-7-6-9(17)8-11(12)18/h6-8,10H,4-5H2,1-3H3,(H,21,22)
InChIKeyQCROHJPBNYHSFY-UHFFFAOYSA-N
XLogP3.60
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid (CID 23105600) is 1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid is CCC1C(C(=O)O)=NN(c2ccc(Cl)cc2Cl)C1(CC)C(=O)OC.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid?
The InChIKey is QCROHJPBNYHSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4/c1-4-10-13(14(21)22)19-20(16(10,5-2)15(23)24-3)12-7-6-9(17)8-11(12)18/h6-8,10H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid?
1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid has a molecular weight of 373.24 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 23105600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).