1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid

C25H19Cl2N3O4 — CID 118735624

IUPAC1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(CNC(=O)c2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C25H19Cl2N3O4/c1-34-19-9-2-15(3-10-19)14-28-24(31)17-6-4-16(5-7-17)23-13-22(25(32)33)29-30(23)18-8-11-20(26)21(27)12-18/h2-13H,14H2,1H3,(H,28,31)(H,32,33)
InChIKeyWUJHVGSYZSCBHD-UHFFFAOYSA-N
MW496.35 g/mol
LogP5.48
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid

1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 118735624) has the molecular formula C25H19Cl2N3O4 and a molecular weight of 496.35 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID118735624
Molecular FormulaC25H19Cl2N3O4
Molecular Weight496.35 g/mol
Exact Mass495.08
IUPAC Name1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid
SMILESCOc1ccc(CNC(=O)c2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C25H19Cl2N3O4/c1-34-19-9-2-15(3-10-19)14-28-24(31)17-6-4-16(5-7-17)23-13-22(25(32)33)29-30(23)18-8-11-20(26)21(27)12-18/h2-13H,14H2,1H3,(H,28,31)(H,32,33)
InChIKeyWUJHVGSYZSCBHD-UHFFFAOYSA-N
XLogP5.48
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.35
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid (CID 118735624) is 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid is COc1ccc(CNC(=O)c2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)c(Cl)c3)cc2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is WUJHVGSYZSCBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4/c1-34-19-9-2-15(3-10-19)14-28-24(31)17-6-4-16(5-7-17)23-13-22(25(32)33)29-30(23)18-8-11-20(26)21(27)12-18/h2-13H,14H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid?
1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 496.35 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).