3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine

C18H27N3S — CID 123625778

IUPAC3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine
SMILESCCCC(CCC)c1cc(-c2cc(N)n(C)n2)ccc1SC
InChIInChI=1S/C18H27N3S/c1-5-7-13(8-6-2)15-11-14(9-10-17(15)22-4)16-12-18(19)21(3)20-16/h9-13H,5-8,19H2,1-4H3
InChIKeyJZHMBGGDRHZGDL-UHFFFAOYSA-N
MW317.50 g/mol
LogP5.07
Rot. Bonds7

About 3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine

3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine (PubChem CID 123625778) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine
PubChem CID123625778
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine
SMILESCCCC(CCC)c1cc(-c2cc(N)n(C)n2)ccc1SC
InChIInChI=1S/C18H27N3S/c1-5-7-13(8-6-2)15-11-14(9-10-17(15)22-4)16-12-18(19)21(3)20-16/h9-13H,5-8,19H2,1-4H3
InChIKeyJZHMBGGDRHZGDL-UHFFFAOYSA-N
XLogP5.07
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-butan-2-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine
CID 123961283
1-methyl-3-(4-methyl-3-methylsulfanylphenyl)pyrazol-5-amine
CID 117338985
1-methyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrazol-5-amine
CID 117479047
4-(5-amino-1-methylpyrazol-3-yl)-2-(difluoromethyl)phenol
CID 137017249
3-(3,4-dichlorophenyl)-1-methylpyrazol-5-amine
CID 1471110
1-methyl-3-(4-methyl-2-methylsulfanylphenyl)pyrazol-5-amine
CID 117338986
3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazol-5-amine
CID 63744696
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
3-[4-(1-fluoroethyl)phenyl]-1-methylpyrazol-5-amine
CID 117312392
3-(2-methoxy-3-methyl-6-methylsulfanylphenyl)-1-methylpyrazol-5-amine
CID 117413350
4-(5-amino-1-methylpyrazol-3-yl)-2-chlorophenol
CID 136968433
1-methyl-3-(1-methylindol-5-yl)pyrazol-5-amine
CID 117325598

Frequently Asked Questions

What is the IUPAC name of 3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine?
The IUPAC name of 3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine (CID 123625778) is 3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine?
The canonical SMILES for 3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine is CCCC(CCC)c1cc(-c2cc(N)n(C)n2)ccc1SC.
What is the InChIKey of 3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine?
The InChIKey is JZHMBGGDRHZGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-5-7-13(8-6-2)15-11-14(9-10-17(15)22-4)16-12-18(19)21(3)20-16/h9-13H,5-8,19H2,1-4H3.
What are the key properties of 3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine?
3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine has a molecular weight of 317.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-heptan-4-yl-4-methylsulfanylphenyl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 123625778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).