(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate

C24H19N3O5S — CID 30908293

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(COC(=O)c2occc2CS(=O)(=O)c2ccccc2)c1C#N
InChIInChI=1S/C24H19N3O5S/c1-17-21(14-25)22(27(26-17)19-8-4-2-5-9-19)15-32-24(28)23-18(12-13-31-23)16-33(29,30)20-10-6-3-7-11-20/h2-13H,15-16H2,1H3
InChIKeyQROFHVOHVLYFEL-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.98
Rot. Bonds7

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 30908293) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID30908293
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(COC(=O)c2occc2CS(=O)(=O)c2ccccc2)c1C#N
InChIInChI=1S/C24H19N3O5S/c1-17-21(14-25)22(27(26-17)19-8-4-2-5-9-19)15-32-24(28)23-18(12-13-31-23)16-33(29,30)20-10-6-3-7-11-20/h2-13H,15-16H2,1H3
InChIKeyQROFHVOHVLYFEL-UHFFFAOYSA-N
XLogP3.98
TPSA115.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 30908293) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is Cc1nn(-c2ccccc2)c(COC(=O)c2occc2CS(=O)(=O)c2ccccc2)c1C#N.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is QROFHVOHVLYFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-17-21(14-25)22(27(26-17)19-8-4-2-5-9-19)15-32-24(28)23-18(12-13-31-23)16-33(29,30)20-10-6-3-7-11-20/h2-13H,15-16H2,1H3.
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 30908293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).