2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline

C17H17N3S — CID 2387108

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline
SMILESCc1nn(-c2ccccc2)c(C)c1Sc1ccccc1N
InChIInChI=1S/C17H17N3S/c1-12-17(21-16-11-7-6-10-15(16)18)13(2)20(19-12)14-8-4-3-5-9-14/h3-11H,18H2,1-2H3
InChIKeyNXIIRTDYGPTHMB-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.22
Rot. Bonds3

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline (PubChem CID 2387108) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline
PubChem CID2387108
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline
SMILESCc1nn(-c2ccccc2)c(C)c1Sc1ccccc1N
InChIInChI=1S/C17H17N3S/c1-12-17(21-16-11-7-6-10-15(16)18)13(2)20(19-12)14-8-4-3-5-9-14/h3-11H,18H2,1-2H3
InChIKeyNXIIRTDYGPTHMB-UHFFFAOYSA-N
XLogP4.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline (CID 2387108) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline is Cc1nn(-c2ccccc2)c(C)c1Sc1ccccc1N.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline?
The InChIKey is NXIIRTDYGPTHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12-17(21-16-11-7-6-10-15(16)18)13(2)20(19-12)14-8-4-3-5-9-14/h3-11H,18H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline has a molecular weight of 295.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylaniline is sourced from PubChem (CID 2387108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).