5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole

C16H12Cl2N2OS — CID 23855240

IUPAC5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole
SMILESCSc1cc(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)[nH]n1
InChIInChI=1S/C16H12Cl2N2OS/c1-22-16-9-14(19-20-16)10-2-5-12(6-3-10)21-15-7-4-11(17)8-13(15)18/h2-9H,1H3,(H,19,20)
InChIKeyHEGHJYMYFNXSPA-UHFFFAOYSA-N
MW351.26 g/mol
LogP5.90
Rot. Bonds4

About 5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole

5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole (PubChem CID 23855240) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is 5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole.

Molecular Properties

Compound Name5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole
PubChem CID23855240
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole
SMILESCSc1cc(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)[nH]n1
InChIInChI=1S/C16H12Cl2N2OS/c1-22-16-9-14(19-20-16)10-2-5-12(6-3-10)21-15-7-4-11(17)8-13(15)18/h2-9H,1H3,(H,19,20)
InChIKeyHEGHJYMYFNXSPA-UHFFFAOYSA-N
XLogP5.90
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.26
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(2,4-dichlorophenoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 127035449
4-(2,4-dichlorophenoxy)benzenesulfonamide
CID 43342686
2-[4-(2,4-dichlorophenoxy)phenyl]furan
CID 168526554
2,4-dichloro-1-(3,5-dimethoxyphenoxy)benzene
CID 102485149
1-[4-(2,4-dichlorophenoxy)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 2806224
5-chloro-3-[4-(2,4-dichlorophenoxy)phenyl]imino-1H-indol-2-one
CID 135559269
3-bromo-5-[4-(2,4-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44531361
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
2-[4-(2,4-dichlorophenoxy)phenoxy]propan-1-ol
CID 12804883
[4-(2,4-dichlorophenoxy)phenyl] propanoate
CID 67553768
4-[4-(2,4-dichlorophenoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586114
3-[4-(2,4-dichlorophenoxy)phenyl]-N,N-dimethylpropan-1-amine
CID 170865611

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole?
The IUPAC name of 5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole (CID 23855240) is 5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole.
What is the SMILES notation for 5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole?
The canonical SMILES for 5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole is CSc1cc(-c2ccc(Oc3ccc(Cl)cc3Cl)cc2)[nH]n1.
What is the InChIKey of 5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole?
The InChIKey is HEGHJYMYFNXSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c1-22-16-9-14(19-20-16)10-2-5-12(6-3-10)21-15-7-4-11(17)8-13(15)18/h2-9H,1H3,(H,19,20).
What are the key properties of 5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole?
5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole has a molecular weight of 351.26 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-dichlorophenoxy)phenyl]-3-methylsulfanyl-1H-pyrazole is sourced from PubChem (CID 23855240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).