2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline

C11H13N3S — CID 703197

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline
SMILESCc1n[nH]c(C)c1Sc1ccccc1N
InChIInChI=1S/C11H13N3S/c1-7-11(8(2)14-13-7)15-10-6-4-3-5-9(10)12/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyOXZGNCVDJZPDAX-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.76
Rot. Bonds2

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline (PubChem CID 703197) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline
PubChem CID703197
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline
SMILESCc1n[nH]c(C)c1Sc1ccccc1N
InChIInChI=1S/C11H13N3S/c1-7-11(8(2)14-13-7)15-10-6-4-3-5-9(10)12/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyOXZGNCVDJZPDAX-UHFFFAOYSA-N
XLogP2.76
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-4-[(2-nitrophenyl)thio]-1H-pyrazole
CID 867786
3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole
CID 723032
3-Methyl-5-(2-thienyl)-1h-pyrazole
CID 737750
4-[(4-chlorophenyl)thio]-3,5-dimethyl-1H-pyrazole
CID 723106
3,5-Dimethyl-4-P-tolylsulfanyl-1H-pyrazole
CID 746386
2-(1,3,5-Trimethylpyrazol-4-yl)sulfanylaniline
CID 2302355
4-(4-Bromophenylthio)-3,5-dimethyl-1H-pyrazole
CID 4421210
3-methylsulfanyl-5-phenyl-1H-pyrazole
CID 4292763
3,5-Dimethyl-4-phenylsulfanyl-1H-pyrazole
CID 703428
N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-N-(2-thienylmethylene)amine
CID 747720
3-methyl-5-phenyl-4-(phenylthio)-1H-pyrazole
CID 2062407
4-(Phenylsulfanylmethyl)-3,5-dimethyl-1h-pyrazole
CID 129884181

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline (CID 703197) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline is Cc1n[nH]c(C)c1Sc1ccccc1N.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline?
The InChIKey is OXZGNCVDJZPDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-7-11(8(2)14-13-7)15-10-6-4-3-5-9(10)12/h3-6H,12H2,1-2H3,(H,13,14).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline has a molecular weight of 219.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline is sourced from PubChem (CID 703197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).