N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide

C17H13ClIN3OS — CID 19264116

IUPACN-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClIN3OS/c1-22-10-13(19)16(21-22)17(23)20-14-4-2-3-5-15(14)24-12-8-6-11(18)7-9-12/h2-10H,1H3,(H,20,23)
InChIKeyJFRGAEGRSRUTIW-UHFFFAOYSA-N
MW469.74 g/mol
LogP5.08
Rot. Bonds4

About N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide

N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 19264116) has the molecular formula C17H13ClIN3OS and a molecular weight of 469.74 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID19264116
Molecular FormulaC17H13ClIN3OS
Molecular Weight469.74 g/mol
Exact Mass468.95
IUPAC NameN-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClIN3OS/c1-22-10-13(19)16(21-22)17(23)20-14-4-2-3-5-15(14)24-12-8-6-11(18)7-9-12/h2-10H,1H3,(H,20,23)
InChIKeyJFRGAEGRSRUTIW-UHFFFAOYSA-N
XLogP5.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.74
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-4-iodo-1-methylpyrazole-3-carboxamide
CID 19261901
N-[2-(4-chlorophenyl)sulfanylphenyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270737
N-(2-fluoro-5-methylphenyl)-4-iodo-1-methylpyrazole-3-carboxamide
CID 19261955
4-iodo-1-methyl-N-(1-methylpyrazol-3-yl)pyrazole-3-carboxamide
CID 19262071
4-chloro-1,3-dimethyl-N-(2-phenylsulfanylphenyl)pyrazole-5-carboxamide
CID 19476882
N-[2-(4-chlorophenyl)sulfanylphenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19542004
N-(3,4-difluorophenyl)-4-iodo-1-methylpyrazole-3-carboxamide
CID 5301131
1-methyl-6-oxo-N-(2-phenylsulfanylphenyl)pyridazine-3-carboxamide
CID 51316560
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19584490
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19525421
1,4-dimethyl-N-(2-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 110858040
2-[(2-chlorophenoxy)methyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]pyrazole-3-carboxamide
CID 19507015

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide (CID 19264116) is N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide is Cn1cc(I)c(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is JFRGAEGRSRUTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClIN3OS/c1-22-10-13(19)16(21-22)17(23)20-14-4-2-3-5-15(14)24-12-8-6-11(18)7-9-12/h2-10H,1H3,(H,20,23).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 469.74 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylphenyl]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19264116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).