N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

C22H16Cl2F2N4O — CID 24768479

IUPACN-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIInChI=1S/C22H16Cl2F2N4O/c1-13-20(21(31)27-12-14-4-6-16(23)17(24)10-14)28-30(22(13)29-8-2-3-9-29)19-7-5-15(25)11-18(19)26/h2-11H,12H2,1H3,(H,27,31)
InChIKeyAKWSLSBUPCXQOW-UHFFFAOYSA-N
MW461.30 g/mol
LogP5.49
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 24768479) has the molecular formula C22H16Cl2F2N4O and a molecular weight of 461.30 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID24768479
Molecular FormulaC22H16Cl2F2N4O
Molecular Weight461.30 g/mol
Exact Mass460.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIInChI=1S/C22H16Cl2F2N4O/c1-13-20(21(31)27-12-14-4-6-16(23)17(24)10-14)28-30(22(13)29-8-2-3-9-29)19-7-5-15(25)11-18(19)26/h2-11H,12H2,1H3,(H,27,31)
InChIKeyAKWSLSBUPCXQOW-UHFFFAOYSA-N
XLogP5.49
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide 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 N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 24768479) is N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1cccc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is AKWSLSBUPCXQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2N4O/c1-13-20(21(31)27-12-14-4-6-16(23)17(24)10-14)28-30(22(13)29-8-2-3-9-29)19-7-5-15(25)11-18(19)26/h2-11H,12H2,1H3,(H,27,31).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 461.30 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 24768479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).