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

C9H13N3O3S — CID 60966240

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1cn[nH]c1
InChIInChI=1S/C9H13N3O3S/c13-9(8-4-11-12-5-8)10-3-7-1-2-16(14,15)6-7/h4-5,7H,1-3,6H2,(H,10,13)(H,11,12)
InChIKeyLXNFENIHNNGJIE-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.43
Rot. Bonds3

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

N-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide (PubChem CID 60966240) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide
PubChem CID60966240
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1cn[nH]c1
InChIInChI=1S/C9H13N3O3S/c13-9(8-4-11-12-5-8)10-3-7-1-2-16(14,15)6-7/h4-5,7H,1-3,6H2,(H,10,13)(H,11,12)
InChIKeyLXNFENIHNNGJIE-UHFFFAOYSA-N
XLogP-0.43
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.43
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]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide (CID 60966240) is N-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide is O=C(NCC1CCS(=O)(=O)C1)c1cn[nH]c1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is LXNFENIHNNGJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-9(8-4-11-12-5-8)10-3-7-1-2-16(14,15)6-7/h4-5,7H,1-3,6H2,(H,10,13)(H,11,12).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 243.29 g/mol, XLogP of -0.43, 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]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 60966240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).