N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine

C14H19N3S — CID 63813577

IUPACN-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine
SMILESCCNCc1c(C)nn(-c2ccccc2)c1SC
InChIInChI=1S/C14H19N3S/c1-4-15-10-13-11(2)16-17(14(13)18-3)12-8-6-5-7-9-12/h5-9,15H,4,10H2,1-3H3
InChIKeyPVFAJYZHHOQIAK-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.01
Rot. Bonds5

About N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine

N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine (PubChem CID 63813577) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine
PubChem CID63813577
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine
SMILESCCNCc1c(C)nn(-c2ccccc2)c1SC
InChIInChI=1S/C14H19N3S/c1-4-15-10-13-11(2)16-17(14(13)18-3)12-8-6-5-7-9-12/h5-9,15H,4,10H2,1-3H3
InChIKeyPVFAJYZHHOQIAK-UHFFFAOYSA-N
XLogP3.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methyl]ethanamine
CID 43280293
2-(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)ethanamine
CID 63818020
4-(ethylaminomethyl)-N,3-dimethyl-1-phenyl-N-propan-2-ylpyrazol-5-amine
CID 43280900
N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 84760444
(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)methanol
CID 63814567
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 79220500
N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine
CID 20721175
(3-methyl-1-phenyl-5-propylsulfanylpyrazol-4-yl)methanol
CID 15252513
N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 61271139
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639387
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]hexan-1-amine
CID 43406597

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine (CID 63813577) is N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine is CCNCc1c(C)nn(-c2ccccc2)c1SC.
What is the InChIKey of N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is PVFAJYZHHOQIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-4-15-10-13-11(2)16-17(14(13)18-3)12-8-6-5-7-9-12/h5-9,15H,4,10H2,1-3H3.
What are the key properties of N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine?
N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 261.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 63813577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).