4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide

C20H23N5O3S — CID 39974922

IUPAC4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(C)n(-c2ccc(C(=O)Nc3cc(C)nn3[C@@H]3CCS(=O)(=O)C3)cc2)n1
InChIInChI=1S/C20H23N5O3S/c1-13-10-15(3)24(22-13)17-6-4-16(5-7-17)20(26)21-19-11-14(2)23-25(19)18-8-9-29(27,28)12-18/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,21,26)/t18-/m1/s1
InChIKeyMHQYFSMWSFIZIS-GOSISDBHSA-N
MW413.50 g/mol
LogP2.61
Rot. Bonds4

About 4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide

4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 39974922) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
PubChem CID39974922
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(C)n(-c2ccc(C(=O)Nc3cc(C)nn3[C@@H]3CCS(=O)(=O)C3)cc2)n1
InChIInChI=1S/C20H23N5O3S/c1-13-10-15(3)24(22-13)17-6-4-16(5-7-17)20(26)21-19-11-14(2)23-25(19)18-8-9-29(27,28)12-18/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,21,26)/t18-/m1/s1
InChIKeyMHQYFSMWSFIZIS-GOSISDBHSA-N
XLogP2.61
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide (CID 39974922) is 4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(C)nn3[C@@H]3CCS(=O)(=O)C3)cc2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide?
The InChIKey is MHQYFSMWSFIZIS-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-10-15(3)24(22-13)17-6-4-16(5-7-17)20(26)21-19-11-14(2)23-25(19)18-8-9-29(27,28)12-18/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,21,26)/t18-/m1/s1.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide?
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 413.50 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 39974922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).