2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

C37H27Cl2F6N5O5 — CID 159702690

IUPAC2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(F)F)n1.Cn1nc(C(F)F)c(C(N)=O)c1-c1ccccc1-c1cc(F)ccc1F.O=C(O)c1ccccc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H13F4N3O.C13H8Cl2O2.C6H6F2N2O2/c1-25-16(14(18(23)26)15(24-25)17(21)22)11-5-3-2-4-10(11)12-8-9(19)6-7-13(12)20;14-8-5-6-12(15)11(7-8)9-3-1-2-4-10(9)13(16)17;1-10-2-3(6(11)12)4(9-10)5(7)8/h2-8,17H,1H3,(H2,23,26);1-7H,(H,16,17);2,5H,1H3,(H,11,12)
InChIKeyMXVCVVPMNKEVDC-UHFFFAOYSA-N
MW806.55 g/mol
LogP9.48
Rot. Bonds8

About 2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 159702690) has the molecular formula C37H27Cl2F6N5O5 and a molecular weight of 806.55 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID159702690
Molecular FormulaC37H27Cl2F6N5O5
Molecular Weight806.55 g/mol
Exact Mass805.13
IUPAC Name2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(F)F)n1.Cn1nc(C(F)F)c(C(N)=O)c1-c1ccccc1-c1cc(F)ccc1F.O=C(O)c1ccccc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H13F4N3O.C13H8Cl2O2.C6H6F2N2O2/c1-25-16(14(18(23)26)15(24-25)17(21)22)11-5-3-2-4-10(11)12-8-9(19)6-7-13(12)20;14-8-5-6-12(15)11(7-8)9-3-1-2-4-10(9)13(16)17;1-10-2-3(6(11)12)4(9-10)5(7)8/h2-8,17H,1H3,(H2,23,26);1-7H,(H,16,17);2,5H,1H3,(H,11,12)
InChIKeyMXVCVVPMNKEVDC-UHFFFAOYSA-N
XLogP9.48
TPSA153.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.55
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid (CID 159702690) is 2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(C(F)F)n1.Cn1nc(C(F)F)c(C(N)=O)c1-c1ccccc1-c1cc(F)ccc1F.O=C(O)c1ccccc1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is MXVCVVPMNKEVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O.C13H8Cl2O2.C6H6F2N2O2/c1-25-16(14(18(23)26)15(24-25)17(21)22)11-5-3-2-4-10(11)12-8-9(19)6-7-13(12)20;14-8-5-6-12(15)11(7-8)9-3-1-2-4-10(9)13(16)17;1-10-2-3(6(11)12)4(9-10)5(7)8/h2-8,17H,1H3,(H2,23,26);1-7H,(H,16,17);2,5H,1H3,(H,11,12).
What are the key properties of 2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 806.55 g/mol, XLogP of 9.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)benzoic acid;3-(difluoromethyl)-5-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 159702690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).