1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane

C23H24Cl2N2O2 — CID 143765133

IUPAC1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane
SMILESC/C(=C\c1ccc(Cl)cc1)c1c(C)c(C(=O)O)nn1-c1ccc(C)cc1Cl.CC
InChIInChI=1S/C21H18Cl2N2O2.C2H6/c1-12-4-9-18(17(23)10-12)25-20(14(3)19(24-25)21(26)27)13(2)11-15-5-7-16(22)8-6-15;1-2/h4-11H,1-3H3,(H,26,27);1-2H3/b13-11+;
InChIKeyRNFIMBDBNNNJKC-BNSHTTSQSA-N
MW431.36 g/mol
LogP7.08
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane

1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane (PubChem CID 143765133) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane
PubChem CID143765133
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Name1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane
SMILESC/C(=C\c1ccc(Cl)cc1)c1c(C)c(C(=O)O)nn1-c1ccc(C)cc1Cl.CC
InChIInChI=1S/C21H18Cl2N2O2.C2H6/c1-12-4-9-18(17(23)10-12)25-20(14(3)19(24-25)21(26)27)13(2)11-15-5-7-16(22)8-6-15;1-2/h4-11H,1-3H3,(H,26,27);1-2H3/b13-11+;
InChIKeyRNFIMBDBNNNJKC-BNSHTTSQSA-N
XLogP7.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane (CID 143765133) is 1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane is C/C(=C\c1ccc(Cl)cc1)c1c(C)c(C(=O)O)nn1-c1ccc(C)cc1Cl.CC.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane?
The InChIKey is RNFIMBDBNNNJKC-BNSHTTSQSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2.C2H6/c1-12-4-9-18(17(23)10-12)25-20(14(3)19(24-25)21(26)27)13(2)11-15-5-7-16(22)8-6-15;1-2/h4-11H,1-3H3,(H,26,27);1-2H3/b13-11+;.
What are the key properties of 1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane?
1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane has a molecular weight of 431.36 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-5-[(E)-1-(4-chlorophenyl)prop-1-en-2-yl]-4-methylpyrazole-3-carboxylic acid;ethane is sourced from PubChem (CID 143765133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).