N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C21H24FN3O3S2 — CID 75854569

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCCCN(C(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24FN3O3S2/c1-3-4-10-24(17-9-11-30(27,28)13-17)20(26)19-12-18-14(2)23-25(21(18)29-19)16-7-5-15(22)6-8-16/h5-8,12,17H,3-4,9-11,13H2,1-2H3
InChIKeyCISIKRSWSXSBLL-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.96
Rot. Bonds6

About N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 75854569) has the molecular formula C21H24FN3O3S2 and a molecular weight of 449.57 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID75854569
Molecular FormulaC21H24FN3O3S2
Molecular Weight449.57 g/mol
Exact Mass449.12
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCCCCN(C(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24FN3O3S2/c1-3-4-10-24(17-9-11-30(27,28)13-17)20(26)19-12-18-14(2)23-25(21(18)29-19)16-7-5-15(22)6-8-16/h5-8,12,17H,3-4,9-11,13H2,1-2H3
InChIKeyCISIKRSWSXSBLL-UHFFFAOYSA-N
XLogP3.96
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 75854569) is N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is CCCCN(C(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is CISIKRSWSXSBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S2/c1-3-4-10-24(17-9-11-30(27,28)13-17)20(26)19-12-18-14(2)23-25(21(18)29-19)16-7-5-15(22)6-8-16/h5-8,12,17H,3-4,9-11,13H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 75854569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).