5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole

C23H23FN2O2S — CID 58899466

IUPAC5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole
SMILESCCCCC1=NN(S(=O)(=O)c2cccc3ccccc23)CC1c1ccccc1F
InChIInChI=1S/C23H23FN2O2S/c1-2-3-14-22-20(19-12-6-7-13-21(19)24)16-26(25-22)29(27,28)23-15-8-10-17-9-4-5-11-18(17)23/h4-13,15,20H,2-3,14,16H2,1H3
InChIKeyBPPGJBGYLMERNA-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.31
Rot. Bonds6

About 5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole

5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole (PubChem CID 58899466) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole
PubChem CID58899466
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole
SMILESCCCCC1=NN(S(=O)(=O)c2cccc3ccccc23)CC1c1ccccc1F
InChIInChI=1S/C23H23FN2O2S/c1-2-3-14-22-20(19-12-6-7-13-21(19)24)16-26(25-22)29(27,28)23-15-8-10-17-9-4-5-11-18(17)23/h4-13,15,20H,2-3,14,16H2,1H3
InChIKeyBPPGJBGYLMERNA-UHFFFAOYSA-N
XLogP5.31
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole?
The IUPAC name of 5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole (CID 58899466) is 5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole?
The canonical SMILES for 5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole is CCCCC1=NN(S(=O)(=O)c2cccc3ccccc23)CC1c1ccccc1F.
What is the InChIKey of 5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole?
The InChIKey is BPPGJBGYLMERNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-2-3-14-22-20(19-12-6-7-13-21(19)24)16-26(25-22)29(27,28)23-15-8-10-17-9-4-5-11-18(17)23/h4-13,15,20H,2-3,14,16H2,1H3.
What are the key properties of 5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole?
5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole has a molecular weight of 410.51 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(2-fluorophenyl)-2-naphthalen-1-ylsulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 58899466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).