1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine

C15H21N3S — CID 3082352

IUPAC1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine
SMILESCC(C)CCSc1c(-c2ccccc2)nn(C)c1N
InChIInChI=1S/C15H21N3S/c1-11(2)9-10-19-14-13(17-18(3)15(14)16)12-7-5-4-6-8-12/h4-8,11H,9-10,16H2,1-3H3
InChIKeyXMVXQESQBHZDPK-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.81
Rot. Bonds5

About 1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine

1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine (PubChem CID 3082352) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine
PubChem CID3082352
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine
SMILESCC(C)CCSc1c(-c2ccccc2)nn(C)c1N
InChIInChI=1S/C15H21N3S/c1-11(2)9-10-19-14-13(17-18(3)15(14)16)12-7-5-4-6-8-12/h4-8,11H,9-10,16H2,1-3H3
InChIKeyXMVXQESQBHZDPK-UHFFFAOYSA-N
XLogP3.81
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine?
The IUPAC name of 1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine (CID 3082352) is 1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine?
The canonical SMILES for 1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine is CC(C)CCSc1c(-c2ccccc2)nn(C)c1N.
What is the InChIKey of 1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine?
The InChIKey is XMVXQESQBHZDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11(2)9-10-19-14-13(17-18(3)15(14)16)12-7-5-4-6-8-12/h4-8,11H,9-10,16H2,1-3H3.
What are the key properties of 1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine?
1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine has a molecular weight of 275.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylbutylsulfanyl)-3-phenylpyrazol-5-amine is sourced from PubChem (CID 3082352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).