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

C22H16Cl2N4OS — CID 16568023

IUPACN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1cccnc1Sc1ccccc1
InChIInChI=1S/C22H16Cl2N4OS/c23-16-9-8-15(19(24)13-16)14-28-20(10-12-26-28)27-21(29)18-7-4-11-25-22(18)30-17-5-2-1-3-6-17/h1-13H,14H2,(H,27,29)
InChIKeyURBHYWDATARPMI-UHFFFAOYSA-N
MW455.37 g/mol
LogP6.04
Rot. Bonds6

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

N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 16568023) has the molecular formula C22H16Cl2N4OS and a molecular weight of 455.37 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID16568023
Molecular FormulaC22H16Cl2N4OS
Molecular Weight455.37 g/mol
Exact Mass454.04
IUPAC NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1cccnc1Sc1ccccc1
InChIInChI=1S/C22H16Cl2N4OS/c23-16-9-8-15(19(24)13-16)14-28-20(10-12-26-28)27-21(29)18-7-4-11-25-22(18)30-17-5-2-1-3-6-17/h1-13H,14H2,(H,27,29)
InChIKeyURBHYWDATARPMI-UHFFFAOYSA-N
XLogP6.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylsulfanyl-N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 18775282
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 8006135
2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide
CID 55435501
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazine-2-carboxamide
CID 16567956
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 55811504
N-(3-chlorophenyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 26086401
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-piperidin-1-ylsulfonylbenzamide
CID 55435502
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,4,5-trimethoxybenzamide
CID 55435526
2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide
CID 55435457
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-(phenoxymethyl)furan-2-carboxamide
CID 16568051
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 16568052
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55435197

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide (CID 16568023) is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide is O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1cccnc1Sc1ccccc1.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is URBHYWDATARPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4OS/c23-16-9-8-15(19(24)13-16)14-28-20(10-12-26-28)27-21(29)18-7-4-11-25-22(18)30-17-5-2-1-3-6-17/h1-13H,14H2,(H,27,29).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 455.37 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 16568023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).