[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate

C19H15ClN4O3S — CID 90329367

IUPAC[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESCc1ccc(CSc2cc3nc(-n4cc(OC(=O)O)cn4)[nH]c3cc2Cl)cc1
InChIInChI=1S/C19H15ClN4O3S/c1-11-2-4-12(5-3-11)10-28-17-7-16-15(6-14(17)20)22-18(23-16)24-9-13(8-21-24)27-19(25)26/h2-9H,10H2,1H3,(H,22,23)(H,25,26)
InChIKeyMJSPKVQSHGAUBW-UHFFFAOYSA-N
MW414.87 g/mol
LogP5.06
Rot. Bonds5

About [1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate

[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate (PubChem CID 90329367) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is [1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
PubChem CID90329367
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
SMILESCc1ccc(CSc2cc3nc(-n4cc(OC(=O)O)cn4)[nH]c3cc2Cl)cc1
InChIInChI=1S/C19H15ClN4O3S/c1-11-2-4-12(5-3-11)10-28-17-7-16-15(6-14(17)20)22-18(23-16)24-9-13(8-21-24)27-19(25)26/h2-9H,10H2,1H3,(H,22,23)(H,25,26)
InChIKeyMJSPKVQSHGAUBW-UHFFFAOYSA-N
XLogP5.06
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.87
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[6-chloro-5-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329339
1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 58156014
[1-[5-chloro-6-(3-methoxyphenyl)sulfonyl-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329393
ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate
CID 66937474
[1-(6-tert-butyl-4-oxo-3H-quinazolin-2-yl)pyrazol-4-yl] hydrogen carbonate
CID 136950168
1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 66937339
[1-[7-chloro-4-oxo-6-(trifluoromethylsulfinyl)-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950271
[1-[6-(2,3-dichlorophenoxy)-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950174
[1-[6-(2,5-dichlorophenoxy)-7-fluoro-4-oxo-3H-quinazolin-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 136950238
1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 135888974
ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate
CID 140652700
2-[(4-methylphenyl)methylsulfanyl]-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856144

Frequently Asked Questions

What is the IUPAC name of [1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate (CID 90329367) is [1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate is Cc1ccc(CSc2cc3nc(-n4cc(OC(=O)O)cn4)[nH]c3cc2Cl)cc1.
What is the InChIKey of [1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
The InChIKey is MJSPKVQSHGAUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-11-2-4-12(5-3-11)10-28-17-7-16-15(6-14(17)20)22-18(23-16)24-9-13(8-21-24)27-19(25)26/h2-9H,10H2,1H3,(H,22,23)(H,25,26).
What are the key properties of [1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate?
[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate has a molecular weight of 414.87 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 90329367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).