N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C23H21ClN4OS — CID 134548634

IUPACN-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C23H21ClN4OS/c1-2-30-21-11-10-18(24)14-17(21)15-25-22(29)20-16-26-28(19-8-4-3-5-9-19)23(20)27-12-6-7-13-27/h3-14,16H,2,15H2,1H3,(H,25,29)
InChIKeyGHNJOJUYXLFAME-UHFFFAOYSA-N
MW436.97 g/mol
LogP5.36
Rot. Bonds7

About N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 134548634) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID134548634
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC NameN-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C23H21ClN4OS/c1-2-30-21-11-10-18(24)14-17(21)15-25-22(29)20-16-26-28(19-8-4-3-5-9-19)23(20)27-12-6-7-13-27/h3-14,16H,2,15H2,1H3,(H,25,29)
InChIKeyGHNJOJUYXLFAME-UHFFFAOYSA-N
XLogP5.36
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914926
N-(5-chloro-2-methoxyphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892594
1-(4-chlorophenyl)-N-(2-methoxyethyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 30436764
N-[2-(dimethylamino)ethyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892553
N-[3-[butyl(methyl)amino]propyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892610
1-(3-chlorophenyl)-5-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 31900386
1-(2-fluorophenyl)-5-pyrrol-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 39628848
N-benzyl-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46585795
1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylic acid
CID 2765904
N-butyl-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915300
N-(4-methylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20885984
1-(4-fluorophenyl)-N-(3-phenylpropyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915284

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 134548634) is N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide is CCSc1ccc(Cl)cc1CNC(=O)c1cnn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is GHNJOJUYXLFAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c1-2-30-21-11-10-18(24)14-17(21)15-25-22(29)20-16-26-28(19-8-4-3-5-9-19)23(20)27-12-6-7-13-27/h3-14,16H,2,15H2,1H3,(H,25,29).
What are the key properties of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 436.97 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 134548634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).