1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine

C16H22ClN3S — CID 103290885

IUPAC1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C)c1SCc1ccccc1Cl
InChIInChI=1S/C16H22ClN3S/c1-4-13(18)9-14-11(2)19-20(3)16(14)21-10-12-7-5-6-8-15(12)17/h5-8,13H,4,9-10,18H2,1-3H3
InChIKeyUGJXZSTZAGKSJQ-UHFFFAOYSA-N
MW323.89 g/mol
LogP3.95
Rot. Bonds6

About 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine (PubChem CID 103290885) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine
PubChem CID103290885
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C)c1SCc1ccccc1Cl
InChIInChI=1S/C16H22ClN3S/c1-4-13(18)9-14-11(2)19-20(3)16(14)21-10-12-7-5-6-8-15(12)17/h5-8,13H,4,9-10,18H2,1-3H3
InChIKeyUGJXZSTZAGKSJQ-UHFFFAOYSA-N
XLogP3.95
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine (CID 103290885) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(C)c1SCc1ccccc1Cl.
What is the InChIKey of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The InChIKey is UGJXZSTZAGKSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-4-13(18)9-14-11(2)19-20(3)16(14)21-10-12-7-5-6-8-15(12)17/h5-8,13H,4,9-10,18H2,1-3H3.
What are the key properties of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine?
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine has a molecular weight of 323.89 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 103290885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).