2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline

C17H23N3S — CID 64785127

IUPAC2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2ccn(C3CCCCC3)n2)c(N)c1
InChIInChI=1S/C17H23N3S/c1-13-7-8-17(16(18)11-13)21-12-14-9-10-20(19-14)15-5-3-2-4-6-15/h7-11,15H,2-6,12,18H2,1H3
InChIKeyHQOPDNSAFNBCQI-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.57
Rot. Bonds4

About 2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline

2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline (PubChem CID 64785127) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline
PubChem CID64785127
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline
SMILESCc1ccc(SCc2ccn(C3CCCCC3)n2)c(N)c1
InChIInChI=1S/C17H23N3S/c1-13-7-8-17(16(18)11-13)21-12-14-9-10-20(19-14)15-5-3-2-4-6-15/h7-11,15H,2-6,12,18H2,1H3
InChIKeyHQOPDNSAFNBCQI-UHFFFAOYSA-N
XLogP4.57
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
CID 79528565
2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenol
CID 64779027
1-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-2-amine
CID 66217471
3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline
CID 79133685
2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
CID 79149861
1-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butan-2-amine
CID 66227990
2-(1-cyclopentylpyrazol-3-yl)-1-(3-methylphenyl)ethanamine
CID 64784709
6-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]pyridin-3-amine
CID 64784546
1-[(1-cyclohexylpyrazol-3-yl)methyl]-4-methylpyridin-2-one
CID 116622567
1-cyclohexyl-3-ethylpyrazole
CID 66014335
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]propane-1,2-diol
CID 79682458
3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-1-amine
CID 66218804

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline?
The IUPAC name of 2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline (CID 64785127) is 2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline.
What is the SMILES notation for 2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline?
The canonical SMILES for 2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline is Cc1ccc(SCc2ccn(C3CCCCC3)n2)c(N)c1.
What is the InChIKey of 2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline?
The InChIKey is HQOPDNSAFNBCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-13-7-8-17(16(18)11-13)21-12-14-9-10-20(19-14)15-5-3-2-4-6-15/h7-11,15H,2-6,12,18H2,1H3.
What are the key properties of 2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline?
2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline has a molecular weight of 301.46 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]-5-methylaniline is sourced from PubChem (CID 64785127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).