N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide

C21H15Cl3N4O — CID 45482253

IUPACN-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIInChI=1S/C21H15Cl3N4O/c1-13-19(20(29)25-15-6-4-14(22)5-7-15)26-28(21(13)27-10-2-3-11-27)16-8-9-17(23)18(24)12-16/h2-12H,1H3,(H,25,29)
InChIKeyUGFQTTONVSTIIC-UHFFFAOYSA-N
MW445.74 g/mol
LogP6.18
Rot. Bonds4

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

N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 45482253) has the molecular formula C21H15Cl3N4O and a molecular weight of 445.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID45482253
Molecular FormulaC21H15Cl3N4O
Molecular Weight445.74 g/mol
Exact Mass444.03
IUPAC NameN-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIInChI=1S/C21H15Cl3N4O/c1-13-19(20(29)25-15-6-4-14(22)5-7-15)26-28(21(13)27-10-2-3-11-27)16-8-9-17(23)18(24)12-16/h2-12H,1H3,(H,25,29)
InChIKeyUGFQTTONVSTIIC-UHFFFAOYSA-N
XLogP6.18
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.74
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 45482253) is N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1.
What is the InChIKey of N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is UGFQTTONVSTIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N4O/c1-13-19(20(29)25-15-6-4-14(22)5-7-15)26-28(21(13)27-10-2-3-11-27)16-8-9-17(23)18(24)12-16/h2-12H,1H3,(H,25,29).
What are the key properties of N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 445.74 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 45482253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).