2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide

C18H16Cl3N3O2S — CID 142342342

IUPAC2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide
SMILESCOc1ccc(Cl)c(S)c1.Cn1nc(C(N)=O)cc1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H9Cl2N3O.C7H7ClOS/c1-16-10(5-9(15-16)11(14)17)6-2-7(12)4-8(13)3-6;1-9-5-2-3-6(8)7(10)4-5/h2-5H,1H3,(H2,14,17);2-4,10H,1H3
InChIKeyRAOPTJGGCFWJRZ-UHFFFAOYSA-N
MW444.77 g/mol
LogP5.13
Rot. Bonds3

About 2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide

2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide (PubChem CID 142342342) has the molecular formula C18H16Cl3N3O2S and a molecular weight of 444.77 g/mol. Its IUPAC name is 2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide
PubChem CID142342342
Molecular FormulaC18H16Cl3N3O2S
Molecular Weight444.77 g/mol
Exact Mass443.00
IUPAC Name2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide
SMILESCOc1ccc(Cl)c(S)c1.Cn1nc(C(N)=O)cc1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H9Cl2N3O.C7H7ClOS/c1-16-10(5-9(15-16)11(14)17)6-2-7(12)4-8(13)3-6;1-9-5-2-3-6(8)7(10)4-5/h2-5H,1H3,(H2,14,17);2-4,10H,1H3
InChIKeyRAOPTJGGCFWJRZ-UHFFFAOYSA-N
XLogP5.13
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.77
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-chloro-3-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 71247916
N-(2-chloro-5-methoxyphenyl)sulfonyl-5-[3-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 139453023
ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 75176283
5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 82304558
5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 7219874
N,N-diethyl-5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336301
ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
N-tert-butyl-5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336303
5-(4-methoxyphenyl)-1-methyl-N-(3,4,5-trimethoxyphenyl)pyrazole-3-carboxamide
CID 110336337
1-[4-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110336273
5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493585
5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458113

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide (CID 142342342) is 2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide is COc1ccc(Cl)c(S)c1.Cn1nc(C(N)=O)cc1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is RAOPTJGGCFWJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O.C7H7ClOS/c1-16-10(5-9(15-16)11(14)17)6-2-7(12)4-8(13)3-6;1-9-5-2-3-6(8)7(10)4-5/h2-5H,1H3,(H2,14,17);2-4,10H,1H3.
What are the key properties of 2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide?
2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 444.77 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxybenzenethiol;5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 142342342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).