N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide

C10H15N3O3S — CID 99977007

IUPACN-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC=O
InChIInChI=1S/C10H15N3O3S/c1-7-10(11-6-14)8(2)13(12-7)9-3-4-17(15,16)5-9/h6,9H,3-5H2,1-2H3,(H,11,14)/t9-/m0/s1
InChIKeyZGOBEBJMPZUAIB-VIFPVBQESA-N
MW257.31 g/mol
LogP0.43
Rot. Bonds3

About N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide

N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide (PubChem CID 99977007) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide.

Molecular Properties

Compound NameN-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide
PubChem CID99977007
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC NameN-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC=O
InChIInChI=1S/C10H15N3O3S/c1-7-10(11-6-14)8(2)13(12-7)9-3-4-17(15,16)5-9/h6,9H,3-5H2,1-2H3,(H,11,14)/t9-/m0/s1
InChIKeyZGOBEBJMPZUAIB-VIFPVBQESA-N
XLogP0.43
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]prop-2-en-1-amine
CID 43406611
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 98116238
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 134707428
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706
N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860171
N-cyclooctyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860170
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 62728955
3-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 65034275

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide?
The IUPAC name of N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide (CID 99977007) is N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide.
What is the SMILES notation for N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide?
The canonical SMILES for N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC=O.
What is the InChIKey of N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide?
The InChIKey is ZGOBEBJMPZUAIB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-7-10(11-6-14)8(2)13(12-7)9-3-4-17(15,16)5-9/h6,9H,3-5H2,1-2H3,(H,11,14)/t9-/m0/s1.
What are the key properties of N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide?
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide has a molecular weight of 257.31 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide is sourced from PubChem (CID 99977007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).