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

C23H18Cl4N4O — CID 45482236

IUPAC1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C23H18Cl4N4O/c1-14-21(22(32)28-9-8-15-4-5-16(24)12-18(15)26)29-31(23(14)30-10-2-3-11-30)20-7-6-17(25)13-19(20)27/h2-7,10-13H,8-9H2,1H3,(H,28,32)
InChIKeyMGMPNYZTTXRVSI-UHFFFAOYSA-N
MW508.24 g/mol
LogP6.56
Rot. Bonds6

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

1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 45482236) has the molecular formula C23H18Cl4N4O and a molecular weight of 508.24 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID45482236
Molecular FormulaC23H18Cl4N4O
Molecular Weight508.24 g/mol
Exact Mass506.02
IUPAC Name1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C23H18Cl4N4O/c1-14-21(22(32)28-9-8-15-4-5-16(24)12-18(15)26)29-31(23(14)30-10-2-3-11-30)20-7-6-17(25)13-19(20)27/h2-7,10-13H,8-9H2,1H3,(H,28,32)
InChIKeyMGMPNYZTTXRVSI-UHFFFAOYSA-N
XLogP6.56
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.24
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 45482236) is 1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is MGMPNYZTTXRVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl4N4O/c1-14-21(22(32)28-9-8-15-4-5-16(24)12-18(15)26)29-31(23(14)30-10-2-3-11-30)20-7-6-17(25)13-19(20)27/h2-7,10-13H,8-9H2,1H3,(H,28,32).
What are the key properties of 1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 508.24 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 45482236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).