2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline

C14H19N3OS — CID 81182330

IUPAC2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCc1cc(S(=O)Cc2ccn(C(C)C)n2)ccc1N
InChIInChI=1S/C14H19N3OS/c1-10(2)17-7-6-12(16-17)9-19(18)13-4-5-14(15)11(3)8-13/h4-8,10H,9,15H2,1-3H3
InChIKeyVSHQDEHTDXMPFK-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.66
Rot. Bonds4

About 2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline

2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline (PubChem CID 81182330) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
PubChem CID81182330
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCc1cc(S(=O)Cc2ccn(C(C)C)n2)ccc1N
InChIInChI=1S/C14H19N3OS/c1-10(2)17-7-6-12(16-17)9-19(18)13-4-5-14(15)11(3)8-13/h4-8,10H,9,15H2,1-3H3
InChIKeyVSHQDEHTDXMPFK-UHFFFAOYSA-N
XLogP2.66
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.66
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-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline (CID 81182330) is 2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline is Cc1cc(S(=O)Cc2ccn(C(C)C)n2)ccc1N.
What is the InChIKey of 2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
The InChIKey is VSHQDEHTDXMPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10(2)17-7-6-12(16-17)9-19(18)13-4-5-14(15)11(3)8-13/h4-8,10H,9,15H2,1-3H3.
What are the key properties of 2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline?
2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline has a molecular weight of 277.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81182330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).