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

C23H19ClN2O5S — CID 55467170

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19ClN2O5S/c1-16-20(22(24)26(25-16)18-8-4-2-5-9-18)14-31-23(27)21-17(12-13-30-21)15-32(28,29)19-10-6-3-7-11-19/h2-13H,14-15H2,1H3
InChIKeySECZPSTZTPMYLS-UHFFFAOYSA-N
MW470.93 g/mol
LogP4.76
Rot. Bonds7

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

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55467170) has the molecular formula C23H19ClN2O5S and a molecular weight of 470.93 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55467170
Molecular FormulaC23H19ClN2O5S
Molecular Weight470.93 g/mol
Exact Mass470.07
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19ClN2O5S/c1-16-20(22(24)26(25-16)18-8-4-2-5-9-18)14-31-23(27)21-17(12-13-30-21)15-32(28,29)19-10-6-3-7-11-19/h2-13H,14-15H2,1H3
InChIKeySECZPSTZTPMYLS-UHFFFAOYSA-N
XLogP4.76
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55467170) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1occc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is SECZPSTZTPMYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S/c1-16-20(22(24)26(25-16)18-8-4-2-5-9-18)14-31-23(27)21-17(12-13-30-21)15-32(28,29)19-10-6-3-7-11-19/h2-13H,14-15H2,1H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 470.93 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55467170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).