3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid

C20H18Cl2N2O3 — CID 3798977

IUPAC3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C20H18Cl2N2O3/c1-3-4-17-18(20(25)26)19(12-5-10-15(21)16(22)11-12)23-24(17)13-6-8-14(27-2)9-7-13/h5-11H,3-4H2,1-2H3,(H,25,26)
InChIKeyIXEBYHXMTRDWRX-UHFFFAOYSA-N
MW405.28 g/mol
LogP5.51
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid

3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid (PubChem CID 3798977) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid
PubChem CID3798977
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C20H18Cl2N2O3/c1-3-4-17-18(20(25)26)19(12-5-10-15(21)16(22)11-12)23-24(17)13-6-8-14(27-2)9-7-13/h5-11H,3-4H2,1-2H3,(H,25,26)
InChIKeyIXEBYHXMTRDWRX-UHFFFAOYSA-N
XLogP5.51
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.28
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid (CID 3798977) is 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(OC)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The InChIKey is IXEBYHXMTRDWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-3-4-17-18(20(25)26)19(12-5-10-15(21)16(22)11-12)23-24(17)13-6-8-14(27-2)9-7-13/h5-11H,3-4H2,1-2H3,(H,25,26).
What are the key properties of 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid?
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid has a molecular weight of 405.28 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3798977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).