5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile

C11H7Cl2N3S — CID 134910023

IUPAC5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
SMILESCSc1n[nH]c(-c2cc(Cl)cc(Cl)c2)c1C#N
InChIInChI=1S/C11H7Cl2N3S/c1-17-11-9(5-14)10(15-16-11)6-2-7(12)4-8(13)3-6/h2-4H,1H3,(H,15,16)
InChIKeyUMXAVFNAAQUBTQ-UHFFFAOYSA-N
MW284.17 g/mol
LogP3.98
Rot. Bonds2

About 5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile

5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile (PubChem CID 134910023) has the molecular formula C11H7Cl2N3S and a molecular weight of 284.17 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
PubChem CID134910023
Molecular FormulaC11H7Cl2N3S
Molecular Weight284.17 g/mol
Exact Mass282.97
IUPAC Name5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
SMILESCSc1n[nH]c(-c2cc(Cl)cc(Cl)c2)c1C#N
InChIInChI=1S/C11H7Cl2N3S/c1-17-11-9(5-14)10(15-16-11)6-2-7(12)4-8(13)3-6/h2-4H,1H3,(H,15,16)
InChIKeyUMXAVFNAAQUBTQ-UHFFFAOYSA-N
XLogP3.98
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588480
6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4737312
5-[2-(3,5-dichloroanilino)ethenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
CID 1478327
3-[3-(4-cyano-5-phenyl-1H-pyrazol-3-yl)phenyl]-5-phenyl-1H-pyrazole-4-carbonitrile
CID 118532822
N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-3-methylbutanamide
CID 130219521
2-(3,5-dichlorophenyl)-3-fluorobenzonitrile
CID 134623799
5-chloro-3-methylsulfanyl-1H-indazole
CID 147556116
4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 14579964
2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile
CID 16795548
4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile
CID 1488774
3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile
CID 70496979
5-cyano-4-(3,5-dichlorophenyl)-6-methylpyridine-2-carboxylic acid
CID 134083096

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile (CID 134910023) is 5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile is CSc1n[nH]c(-c2cc(Cl)cc(Cl)c2)c1C#N.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
The InChIKey is UMXAVFNAAQUBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3S/c1-17-11-9(5-14)10(15-16-11)6-2-7(12)4-8(13)3-6/h2-4H,1H3,(H,15,16).
What are the key properties of 5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile has a molecular weight of 284.17 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 134910023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).