N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline

C16H21N3S — CID 65196774

IUPACN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(C)c1cn(C)nc1C
InChIInChI=1S/C16H21N3S/c1-5-10-20-16-9-7-6-8-15(16)17-12(2)14-11-19(4)18-13(14)3/h5-9,11-12,17H,1,10H2,2-4H3
InChIKeyZDDPIOAMKQMYPK-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.18
Rot. Bonds6

About N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline (PubChem CID 65196774) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline
PubChem CID65196774
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(C)c1cn(C)nc1C
InChIInChI=1S/C16H21N3S/c1-5-10-20-16-9-7-6-8-15(16)17-12(2)14-11-19(4)18-13(14)3/h5-9,11-12,17H,1,10H2,2-4H3
InChIKeyZDDPIOAMKQMYPK-UHFFFAOYSA-N
XLogP4.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3,5-Trimethylpyrazol-4-yl)sulfanylaniline
CID 2302355
3-[3-(3-methyl-2-thienyl)phenyl]-1-(3-pyrrolidinylmethyl)-1H-pyrazole
CID 45202806
1-methyl-N-[(4-methylsulfanylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43435398
1-methyl-N-[(3-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43435410
N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1,4-dithiepan-6-amine
CID 45208942
N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}tetrahydro-2H-thiopyran-4-amine
CID 50961201
N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(methylthio)benzyl]cyclopropanamine
CID 46990816
5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45189478
N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}tetrahydro-2H-thiopyran-4-amine
CID 45205663
2-(3,4-difluorophenyl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45216738
2-(3,4-difluorophenyl)-5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45233648
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine
CID 45237664

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline (CID 65196774) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NC(C)c1cn(C)nc1C.
What is the InChIKey of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline?
The InChIKey is ZDDPIOAMKQMYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-5-10-20-16-9-7-6-8-15(16)17-12(2)14-11-19(4)18-13(14)3/h5-9,11-12,17H,1,10H2,2-4H3.
What are the key properties of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline?
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline has a molecular weight of 287.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 65196774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).