N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine

C16H21N3OS — CID 63648027

IUPACN-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine
SMILESCSc1ccccc1Oc1c(CNC2CC2)c(C)nn1C
InChIInChI=1S/C16H21N3OS/c1-11-13(10-17-12-8-9-12)16(19(2)18-11)20-14-6-4-5-7-15(14)21-3/h4-7,12,17H,8-10H2,1-3H3
InChIKeyLRHQUMCGMOGNSL-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.49
Rot. Bonds6

About N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine

N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 63648027) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine
PubChem CID63648027
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine
SMILESCSc1ccccc1Oc1c(CNC2CC2)c(C)nn1C
InChIInChI=1S/C16H21N3OS/c1-11-13(10-17-12-8-9-12)16(19(2)18-11)20-14-6-4-5-7-15(14)21-3/h4-7,12,17H,8-10H2,1-3H3
InChIKeyLRHQUMCGMOGNSL-UHFFFAOYSA-N
XLogP3.49
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43283266
N-[[5-(4-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43283559
N-[[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 60999932
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanylaniline
CID 115884163
N-[[3-fluoro-2-(2-methylsulfanylphenoxy)-4-pyridinyl]methyl]cyclopropanamine
CID 105391467
N-[[6-(2-methylsulfanylphenoxy)pyridazin-3-yl]methyl]cyclopropanamine
CID 63647201
1-(2-ethylphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-amine
CID 51105415
N-[[5-(2-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43283294
N-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methyl]ethanamine
CID 43283129
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 94822388
1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 63036962
N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 63070226

Frequently Asked Questions

What is the IUPAC name of N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine (CID 63648027) is N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine is CSc1ccccc1Oc1c(CNC2CC2)c(C)nn1C.
What is the InChIKey of N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is LRHQUMCGMOGNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-13(10-17-12-8-9-12)16(19(2)18-11)20-14-6-4-5-7-15(14)21-3/h4-7,12,17H,8-10H2,1-3H3.
What are the key properties of N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine?
N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 303.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-dimethyl-5-(2-methylsulfanylphenoxy)pyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 63648027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).