N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide

C21H17Cl2N5OS — CID 16568052

IUPACN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C21H17Cl2N5OS/c1-30-21-24-12-18(28(21)16-5-3-2-4-6-16)20(29)26-19-9-10-25-27(19)13-14-7-8-15(22)11-17(14)23/h2-12H,13H2,1H3,(H,26,29)
InChIKeyPKQUACHNJXPBBH-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.40
Rot. Bonds6

About N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide

N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide (PubChem CID 16568052) has the molecular formula C21H17Cl2N5OS and a molecular weight of 458.37 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
PubChem CID16568052
Molecular FormulaC21H17Cl2N5OS
Molecular Weight458.37 g/mol
Exact Mass457.05
IUPAC NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C21H17Cl2N5OS/c1-30-21-24-12-18(28(21)16-5-3-2-4-6-16)20(29)26-19-9-10-25-27(19)13-14-7-8-15(22)11-17(14)23/h2-12H,13H2,1H3,(H,26,29)
InChIKeyPKQUACHNJXPBBH-UHFFFAOYSA-N
XLogP5.40
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide (CID 16568052) is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide is CSc1ncc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)n1-c1ccccc1.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
The InChIKey is PKQUACHNJXPBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5OS/c1-30-21-24-12-18(28(21)16-5-3-2-4-6-16)20(29)26-19-9-10-25-27(19)13-14-7-8-15(22)11-17(14)23/h2-12H,13H2,1H3,(H,26,29).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide has a molecular weight of 458.37 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide is sourced from PubChem (CID 16568052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).