4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine

C14H19N3S — CID 3082351

IUPAC4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine
SMILESCCC(C)Sc1c(-c2ccccc2)nn(C)c1N
InChIInChI=1S/C14H19N3S/c1-4-10(2)18-13-12(16-17(3)14(13)15)11-8-6-5-7-9-11/h5-10H,4,15H2,1-3H3
InChIKeyWQECKYWGHPFPAU-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.56
Rot. Bonds4

About 4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine

4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine (PubChem CID 3082351) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine.

Molecular Properties

Compound Name4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine
PubChem CID3082351
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine
SMILESCCC(C)Sc1c(-c2ccccc2)nn(C)c1N
InChIInChI=1S/C14H19N3S/c1-4-10(2)18-13-12(16-17(3)14(13)15)11-8-6-5-7-9-11/h5-10H,4,15H2,1-3H3
InChIKeyWQECKYWGHPFPAU-UHFFFAOYSA-N
XLogP3.56
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine?
The IUPAC name of 4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine (CID 3082351) is 4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine.
What is the SMILES notation for 4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine?
The canonical SMILES for 4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine is CCC(C)Sc1c(-c2ccccc2)nn(C)c1N.
What is the InChIKey of 4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine?
The InChIKey is WQECKYWGHPFPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-4-10(2)18-13-12(16-17(3)14(13)15)11-8-6-5-7-9-11/h5-10H,4,15H2,1-3H3.
What are the key properties of 4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine?
4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine has a molecular weight of 261.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanyl-1-methyl-3-phenylpyrazol-5-amine is sourced from PubChem (CID 3082351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).