5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine

C11H12ClN3S — CID 43554505

IUPAC5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)c(Sc2ccc(Cl)cc2)c1N
InChIInChI=1S/C11H12ClN3S/c1-7-10(13)11(15(2)14-7)16-9-5-3-8(12)4-6-9/h3-6H,13H2,1-2H3
InChIKeyZKODHDYYQYMOIK-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.12
Rot. Bonds2

About 5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine

5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine (PubChem CID 43554505) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine
PubChem CID43554505
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)c(Sc2ccc(Cl)cc2)c1N
InChIInChI=1S/C11H12ClN3S/c1-7-10(13)11(15(2)14-7)16-9-5-3-8(12)4-6-9/h3-6H,13H2,1-2H3
InChIKeyZKODHDYYQYMOIK-UHFFFAOYSA-N
XLogP3.12
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine (CID 43554505) is 5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine is Cc1nn(C)c(Sc2ccc(Cl)cc2)c1N.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine?
The InChIKey is ZKODHDYYQYMOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-7-10(13)11(15(2)14-7)16-9-5-3-8(12)4-6-9/h3-6H,13H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine?
5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine has a molecular weight of 253.76 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-amine is sourced from PubChem (CID 43554505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).