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

C22H17Cl3N4O — CID 45482170

IUPACN-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C22H17Cl3N4O/c1-14-20(21(30)26-13-15-4-6-16(23)7-5-15)27-29(22(14)28-10-2-3-11-28)19-9-8-17(24)12-18(19)25/h2-12H,13H2,1H3,(H,26,30)
InChIKeyAPFSSRHVRZNBHU-UHFFFAOYSA-N
MW459.76 g/mol
LogP5.86
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 45482170) has the molecular formula C22H17Cl3N4O and a molecular weight of 459.76 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID45482170
Molecular FormulaC22H17Cl3N4O
Molecular Weight459.76 g/mol
Exact Mass458.05
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIInChI=1S/C22H17Cl3N4O/c1-14-20(21(30)26-13-15-4-6-16(23)7-5-15)27-29(22(14)28-10-2-3-11-28)19-9-8-17(24)12-18(19)25/h2-12H,13H2,1H3,(H,26,30)
InChIKeyAPFSSRHVRZNBHU-UHFFFAOYSA-N
XLogP5.86
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 45482170) is N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is APFSSRHVRZNBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N4O/c1-14-20(21(30)26-13-15-4-6-16(23)7-5-15)27-29(22(14)28-10-2-3-11-28)19-9-8-17(24)12-18(19)25/h2-12H,13H2,1H3,(H,26,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 459.76 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)-4-methyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 45482170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).