4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine

C16H16N4OS — CID 50899517

IUPAC4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCOc1cc(C)cc(-c2[nH]ncc2-c2ccnc(SC)n2)c1
InChIInChI=1S/C16H16N4OS/c1-10-6-11(8-12(7-10)21-2)15-13(9-18-20-15)14-4-5-17-16(19-14)22-3/h4-9H,1-3H3,(H,18,20)
InChIKeyOUIDLSXTSCQDLE-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.57
Rot. Bonds4

About 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine

4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine (PubChem CID 50899517) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine
PubChem CID50899517
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCOc1cc(C)cc(-c2[nH]ncc2-c2ccnc(SC)n2)c1
InChIInChI=1S/C16H16N4OS/c1-10-6-11(8-12(7-10)21-2)15-13(9-18-20-15)14-4-5-17-16(19-14)22-3/h4-9H,1-3H3,(H,18,20)
InChIKeyOUIDLSXTSCQDLE-UHFFFAOYSA-N
XLogP3.57
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine (CID 50899517) is 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine is COc1cc(C)cc(-c2[nH]ncc2-c2ccnc(SC)n2)c1.
What is the InChIKey of 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine?
The InChIKey is OUIDLSXTSCQDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-10-6-11(8-12(7-10)21-2)15-13(9-18-20-15)14-4-5-17-16(19-14)22-3/h4-9H,1-3H3,(H,18,20).
What are the key properties of 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine?
4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine has a molecular weight of 312.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxy-5-methylphenyl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 50899517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).