N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

C11H17N3O3S — CID 54914774

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O3S/c1-7-10(8(2)14-13-7)11(15)12-5-9-3-4-18(16,17)6-9/h9H,3-6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyIEFZRZMBJKWFKR-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.19
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide (PubChem CID 54914774) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
PubChem CID54914774
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O3S/c1-7-10(8(2)14-13-7)11(15)12-5-9-3-4-18(16,17)6-9/h9H,3-6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyIEFZRZMBJKWFKR-UHFFFAOYSA-N
XLogP0.19
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide (CID 54914774) is N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide is Cc1n[nH]c(C)c1C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?
The InChIKey is IEFZRZMBJKWFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7-10(8(2)14-13-7)11(15)12-5-9-3-4-18(16,17)6-9/h9H,3-6H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide has a molecular weight of 271.34 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 54914774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).