methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate

C19H15N3O2S — CID 1486790

IUPACmethyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C#N)c(-c2ccccc2)nn1C
InChIInChI=1S/C19H15N3O2S/c1-22-18(25-16-11-7-6-10-14(16)19(23)24-2)15(12-20)17(21-22)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyRHDWBYRBEAOGPG-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.90
Rot. Bonds4

About methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate

methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate (PubChem CID 1486790) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate
PubChem CID1486790
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Namemethyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C#N)c(-c2ccccc2)nn1C
InChIInChI=1S/C19H15N3O2S/c1-22-18(25-16-11-7-6-10-14(16)19(23)24-2)15(12-20)17(21-22)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyRHDWBYRBEAOGPG-UHFFFAOYSA-N
XLogP3.90
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
CID 1475516
methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
CID 2765623
4-cyano-1-methyl-3-phenylpyrazole-5-carboxylic acid
CID 13321002
methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
CID 170890951
methyl 2-[4-[(3-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
CID 2765622
methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 138109724
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
methyl 2-[4-(methoxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
CID 5177928
methyl 3-cyano-2-fluoro-4-phenylbenzoate
CID 170991801
methyl 5-chloro-6-cyano-2-phenylpyridine-3-carboxylate
CID 129097942
1,5-diamino-3-phenylpyrazole-4-carbonitrile
CID 174641016
methyl 2-benzamidosulfanylbenzoate
CID 11778802

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate?
The IUPAC name of methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate (CID 1486790) is methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate?
The canonical SMILES for methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(C#N)c(-c2ccccc2)nn1C.
What is the InChIKey of methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate?
The InChIKey is RHDWBYRBEAOGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-22-18(25-16-11-7-6-10-14(16)19(23)24-2)15(12-20)17(21-22)13-8-4-3-5-9-13/h3-11H,1-2H3.
What are the key properties of methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate?
methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate has a molecular weight of 349.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyano-1-methyl-3-phenylpyrazol-5-yl)sulfanylbenzoate is sourced from PubChem (CID 1486790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).