1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide

C15H19N3O4S — CID 97311793

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccco2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19N3O4S/c1-11-14(15(19)17(2)9-13-4-3-6-22-13)8-16-18(11)12-5-7-23(20,21)10-12/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyDIWCRIUCDQOURA-LBPRGKRZSA-N
MW337.40 g/mol
LogP1.42
Rot. Bonds4

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide (PubChem CID 97311793) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide
PubChem CID97311793
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccco2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19N3O4S/c1-11-14(15(19)17(2)9-13-4-3-6-22-13)8-16-18(11)12-5-7-23(20,21)10-12/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyDIWCRIUCDQOURA-LBPRGKRZSA-N
XLogP1.42
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide (CID 97311793) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)N(C)Cc2ccco2)cnn1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide?
The InChIKey is DIWCRIUCDQOURA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-11-14(15(19)17(2)9-13-4-3-6-22-13)8-16-18(11)12-5-7-23(20,21)10-12/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 97311793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).