5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine

C17H18N4S — CID 56853431

IUPAC5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine
SMILESCCSCCn1ccc(-c2cccc(-c3cncnc3)c2)n1
InChIInChI=1S/C17H18N4S/c1-2-22-9-8-21-7-6-17(20-21)15-5-3-4-14(10-15)16-11-18-13-19-12-16/h3-7,10-13H,2,8-9H2,1H3
InChIKeyMVLCHJJSODBVHS-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.76
Rot. Bonds6

About 5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine

5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine (PubChem CID 56853431) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine
PubChem CID56853431
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine
SMILESCCSCCn1ccc(-c2cccc(-c3cncnc3)c2)n1
InChIInChI=1S/C17H18N4S/c1-2-22-9-8-21-7-6-17(20-21)15-5-3-4-14(10-15)16-11-18-13-19-12-16/h3-7,10-13H,2,8-9H2,1H3
InChIKeyMVLCHJJSODBVHS-UHFFFAOYSA-N
XLogP3.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[3-(3-pyrimidin-5-ylphenyl)pyrazol-1-yl]propan-1-amine
CID 28784014
(2R)-1-[3-(3-pyrimidin-5-ylphenyl)pyrazol-1-yl]butan-2-ol
CID 28734619
5-[3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl]pyrimidine
CID 29258824
5-[3-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-3-yl]phenyl]pyrimidine
CID 28871478
N-(1-phenylethyl)-2-[3-(3-pyrimidin-5-ylphenyl)pyrazol-1-yl]acetamide
CID 45177485
5-(3-pyrimidin-5-ylphenyl)pyrimidine
CID 101127667
3-[1-(2-aminoethyl)pyrazol-3-yl]aniline
CID 91614982
2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine
CID 50896469
3-[3-[3-(3-fluoro-4-methoxyphenyl)phenyl]pyrazol-1-yl]propan-1-ol
CID 29068891
(2S)-1,1,1-trifluoro-3-[3-(3-pyridin-3-ylphenyl)pyrazol-1-yl]propan-2-ol
CID 28738019
2-[3-(3-bromophenyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 174281204
5-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]pyridin-2-amine
CID 168965374

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine?
The IUPAC name of 5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine (CID 56853431) is 5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine.
What is the SMILES notation for 5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine?
The canonical SMILES for 5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine is CCSCCn1ccc(-c2cccc(-c3cncnc3)c2)n1.
What is the InChIKey of 5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine?
The InChIKey is MVLCHJJSODBVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-2-22-9-8-21-7-6-17(20-21)15-5-3-4-14(10-15)16-11-18-13-19-12-16/h3-7,10-13H,2,8-9H2,1H3.
What are the key properties of 5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine?
5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine has a molecular weight of 310.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(2-ethylsulfanylethyl)pyrazol-3-yl]phenyl]pyrimidine is sourced from PubChem (CID 56853431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).