N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide

C22H19ClN4O — CID 135523938

IUPACN-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C22H19ClN4O/c1-27(14-15-6-3-2-4-7-15)22(28)20-11-17(12-24-20)21-19(13-25-26-21)16-8-5-9-18(23)10-16/h2-13,24H,14H2,1H3,(H,25,26)
InChIKeyHJHGABLTQYNEHT-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.00
Rot. Bonds5

About N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide

N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide (PubChem CID 135523938) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide
PubChem CID135523938
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC NameN-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C22H19ClN4O/c1-27(14-15-6-3-2-4-7-15)22(28)20-11-17(12-24-20)21-19(13-25-26-21)16-8-5-9-18(23)10-16/h2-13,24H,14H2,1H3,(H,25,26)
InChIKeyHJHGABLTQYNEHT-UHFFFAOYSA-N
XLogP5.00
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide (CID 135523938) is N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide is CN(Cc1ccccc1)C(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1.
What is the InChIKey of N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is HJHGABLTQYNEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-27(14-15-6-3-2-4-7-15)22(28)20-11-17(12-24-20)21-19(13-25-26-21)16-8-5-9-18(23)10-16/h2-13,24H,14H2,1H3,(H,25,26).
What are the key properties of N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide?
N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 390.87 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135523938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).