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

C23H19Cl3N4O — CID 45482194

IUPACN-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C23H19Cl3N4O/c1-15-21(22(31)27-11-10-16-4-6-17(24)7-5-16)28-30(23(15)29-12-2-3-13-29)20-9-8-18(25)14-19(20)26/h2-9,12-14H,10-11H2,1H3,(H,27,31)
InChIKeyQQKXBYYVXQLJDF-UHFFFAOYSA-N
MW473.79 g/mol
LogP5.90
Rot. Bonds6

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

N-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 45482194) has the molecular formula C23H19Cl3N4O and a molecular weight of 473.79 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID45482194
Molecular FormulaC23H19Cl3N4O
Molecular Weight473.79 g/mol
Exact Mass472.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C23H19Cl3N4O/c1-15-21(22(31)27-11-10-16-4-6-17(24)7-5-16)28-30(23(15)29-12-2-3-13-29)20-9-8-18(25)14-19(20)26/h2-9,12-14H,10-11H2,1H3,(H,27,31)
InChIKeyQQKXBYYVXQLJDF-UHFFFAOYSA-N
XLogP5.90
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.79
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 45482194) is N-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is QQKXBYYVXQLJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N4O/c1-15-21(22(31)27-11-10-16-4-6-17(24)7-5-16)28-30(23(15)29-12-2-3-13-29)20-9-8-18(25)14-19(20)26/h2-9,12-14H,10-11H2,1H3,(H,27,31).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 473.79 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 45482194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).