(5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid

C12H10Cl2N2O4 — CID 66696288

IUPAC(5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyXEJNEDVTJPXRSM-LBPRGKRZSA-N
MW317.13 g/mol
LogP2.49
Rot. Bonds3

About (5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid

(5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid (PubChem CID 66696288) has the molecular formula C12H10Cl2N2O4 and a molecular weight of 317.13 g/mol. Its IUPAC name is (5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name(5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
PubChem CID66696288
Molecular FormulaC12H10Cl2N2O4
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name(5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyXEJNEDVTJPXRSM-LBPRGKRZSA-N
XLogP2.49
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mefenpyr-diethyl
CID 10937610
(RS)-1-(2,4-dichlorophenyl)-5-methyl-2-pyrazoline-3,5-dicarboxylic acid
CID 4131668
1-(2,4-dichlorophenyl)-5-(ethoxycarbonyl)-5-methyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 22486957
2-(1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)acetic acid
CID 43150037
3-ethyl 5-methyl 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 165587904
1-(4-fluorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
CID 67914833
(5R)-1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid
CID 90479614
ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
CID 129199172
CID 18402901
CID 18402901
5-O-dodecyl 3-O-ethyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
CID 21459720
5-O-ethyl 3-O-methyl 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
CID 22601058
1-(2,4-dichlorophenyl)-4,5-diethyl-5-methoxycarbonyl-4H-pyrazole-3-carboxylic acid
CID 23105600

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The IUPAC name of (5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid (CID 66696288) is (5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for (5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for (5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid is C[C@@]1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.
What is the InChIKey of (5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The InChIKey is XEJNEDVTJPXRSM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
(5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid has a molecular weight of 317.13 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 66696288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).