ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine

C10H13IN4S — CID 90715580

IUPACethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine
SMILESCC.CSc1nccc(-c2[nH]ncc2I)n1
InChIInChI=1S/C8H7IN4S.C2H6/c1-14-8-10-3-2-6(12-8)7-5(9)4-11-13-7;1-2/h2-4H,1H3,(H,11,13);1-2H3
InChIKeyHYQWIZQZYAOTSB-UHFFFAOYSA-N
MW348.21 g/mol
LogP3.22
Rot. Bonds2

About ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine

ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine (PubChem CID 90715580) has the molecular formula C10H13IN4S and a molecular weight of 348.21 g/mol. Its IUPAC name is ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Nameethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine
PubChem CID90715580
Molecular FormulaC10H13IN4S
Molecular Weight348.21 g/mol
Exact Mass347.99
IUPAC Nameethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine
SMILESCC.CSc1nccc(-c2[nH]ncc2I)n1
InChIInChI=1S/C8H7IN4S.C2H6/c1-14-8-10-3-2-6(12-8)7-5(9)4-11-13-7;1-2/h2-4H,1H3,(H,11,13);1-2H3
InChIKeyHYQWIZQZYAOTSB-UHFFFAOYSA-N
XLogP3.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-1H-pyrazol-4-yl)-2-methylsulfanylpyrimidine
CID 121232259
4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine
CID 50899517
2-chloro-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22037213
4-(2-methylsulfanylpyrimidin-4-yl)-1,2-oxazole
CID 42609102
4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methoxypyrimidine;4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-methylsulfanylpyrimidine
CID 160935002
5-(4-fluorophenyl)-4-iodo-1H-pyrazole
CID 63735008
4-(2-methylphenyl)-2-methylsulfanylpyrimidine
CID 71185326
4-[4-(furan-2-yl)phenyl]-2-methylsulfanylpyrimidine
CID 168527070
4-(2-chlorophenyl)-2-methylsulfanylpyrimidine
CID 57263424
4-(4,5-dimethylthiophen-2-yl)-2-methylsulfanylpyrimidine
CID 58094768
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylsulfanylpyrimidine
CID 71628469
ethane;3-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[1,5-a]pyridine
CID 91440821

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine?
The IUPAC name of ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine (CID 90715580) is ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine.
What is the SMILES notation for ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine?
The canonical SMILES for ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine is CC.CSc1nccc(-c2[nH]ncc2I)n1.
What is the InChIKey of ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine?
The InChIKey is HYQWIZQZYAOTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN4S.C2H6/c1-14-8-10-3-2-6(12-8)7-5(9)4-11-13-7;1-2/h2-4H,1H3,(H,11,13);1-2H3.
What are the key properties of ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine?
ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine has a molecular weight of 348.21 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-iodo-1H-pyrazol-5-yl)-2-methylsulfanylpyrimidine is sourced from PubChem (CID 90715580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).