2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine

C17H23N3S — CID 64633206

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine
SMILESCc1cc(SC2CC(c3ccccc3)CCC2N)n(C)n1
InChIInChI=1S/C17H23N3S/c1-12-10-17(20(2)19-12)21-16-11-14(8-9-15(16)18)13-6-4-3-5-7-13/h3-7,10,14-16H,8-9,11,18H2,1-2H3
InChIKeyWWKUSAIXVSBHFR-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.48
Rot. Bonds3

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine (PubChem CID 64633206) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine
PubChem CID64633206
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine
SMILESCc1cc(SC2CC(c3ccccc3)CCC2N)n(C)n1
InChIInChI=1S/C17H23N3S/c1-12-10-17(20(2)19-12)21-16-11-14(8-9-15(16)18)13-6-4-3-5-7-13/h3-7,10,14-16H,8-9,11,18H2,1-2H3
InChIKeyWWKUSAIXVSBHFR-UHFFFAOYSA-N
XLogP3.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11312688, Example 355
CID 66664885
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 26690925
(NZ)-N-[1-(1-methyl-3-phenylpyrazol-5-yl)-2-phenylsulfanylethylidene]hydroxylamine
CID 136230152
1-[2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine
CID 55070493
1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine
CID 55070494
[3-[(2,5-Dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
CID 55070584
2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-(3-fluorophenyl)ethanamine
CID 55070817
2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-(4-fluorophenyl)ethanamine
CID 55070912
(1R)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 55184276
1-[4-(2,5-Dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine
CID 55260779
3-[4-[(2,5-Dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine
CID 62403587
3-[2-[(2,5-Dimethylpyrazol-3-yl)sulfanylmethyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 62403770

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine (CID 64633206) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine is Cc1cc(SC2CC(c3ccccc3)CCC2N)n(C)n1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine?
The InChIKey is WWKUSAIXVSBHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-12-10-17(20(2)19-12)21-16-11-14(8-9-15(16)18)13-6-4-3-5-7-13/h3-7,10,14-16H,8-9,11,18H2,1-2H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine is sourced from PubChem (CID 64633206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).