(5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone

C10H13IN2OS — CID 131019775

IUPAC(5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone
SMILESCn1ncc(C(=O)C2(C)CCCS2)c1I
InChIInChI=1S/C10H13IN2OS/c1-10(4-3-5-15-10)8(14)7-6-12-13(2)9(7)11/h6H,3-5H2,1-2H3
InChIKeyCMVCLWACFZIILQ-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.49
Rot. Bonds2

About (5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone

(5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone (PubChem CID 131019775) has the molecular formula C10H13IN2OS and a molecular weight of 336.20 g/mol. Its IUPAC name is (5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone.

Molecular Properties

Compound Name(5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone
PubChem CID131019775
Molecular FormulaC10H13IN2OS
Molecular Weight336.20 g/mol
Exact Mass335.98
IUPAC Name(5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone
SMILESCn1ncc(C(=O)C2(C)CCCS2)c1I
InChIInChI=1S/C10H13IN2OS/c1-10(4-3-5-15-10)8(14)7-6-12-13(2)9(7)11/h6H,3-5H2,1-2H3
InChIKeyCMVCLWACFZIILQ-UHFFFAOYSA-N
XLogP2.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylsulfanylphenyl)-(2-methylthiolan-2-yl)methanone
CID 81452879
(2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone
CID 81451772
N-(1-ethylcyclopropyl)-5-iodo-1-methylpyrazole-4-carboxamide
CID 130921499
(3,5-difluorophenyl)-(2-methylthiolan-2-yl)methanone
CID 81451026
(1-ethylimidazol-2-yl)-(2-methylthiolan-2-yl)methanone
CID 105101153
2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid
CID 115288272
N-(5-iodo-1-methylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide
CID 165458560
(4-chloro-1-methylpyrazol-5-yl)-(1-methylcyclohexyl)methanone
CID 106829728
(1-aminocyclopentyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114668649
1-methyl-5-[[(1-methylcyclopentyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116630924
(3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone
CID 103402247
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methylthiolane-2-carboxamide
CID 114751515

Frequently Asked Questions

What is the IUPAC name of (5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone?
The IUPAC name of (5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone (CID 131019775) is (5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone.
What is the SMILES notation for (5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone?
The canonical SMILES for (5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone is Cn1ncc(C(=O)C2(C)CCCS2)c1I.
What is the InChIKey of (5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone?
The InChIKey is CMVCLWACFZIILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2OS/c1-10(4-3-5-15-10)8(14)7-6-12-13(2)9(7)11/h6H,3-5H2,1-2H3.
What are the key properties of (5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone?
(5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone has a molecular weight of 336.20 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methanone is sourced from PubChem (CID 131019775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).