N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine

C14H18N4O2S — CID 63809238

IUPACN-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(C)nn(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O2S/c1-4-15-9-13-10(2)16-17(3)14(13)21-12-7-5-11(6-8-12)18(19)20/h5-8,15H,4,9H2,1-3H3
InChIKeyNXFULYMVOYBXRW-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.90
Rot. Bonds6

About N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine

N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine (PubChem CID 63809238) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine
PubChem CID63809238
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(C)nn(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O2S/c1-4-15-9-13-10(2)16-17(3)14(13)21-12-7-5-11(6-8-12)18(19)20/h5-8,15H,4,9H2,1-3H3
InChIKeyNXFULYMVOYBXRW-UHFFFAOYSA-N
XLogP2.90
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide
CID 63753138
N-[[1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazol-4-yl]methyl]ethanamine
CID 55239461
N-[[1,3-dimethyl-5-(2-methylfuran-3-yl)sulfanylpyrazol-4-yl]methyl]ethanamine
CID 107783199
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 115600780
N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63808522
N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80628228
N-[[1,3-dimethyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]ethanamine
CID 106926566
[1,3-dimethyl-5-(4-methylphenyl)sulfanylpyrazol-4-yl]methanol
CID 63813224
N-[[1,3-dimethyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]ethanamine
CID 63809837
N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63807291
N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
CID 61385703
methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
CID 55238491

Frequently Asked Questions

What is the IUPAC name of N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine (CID 63809238) is N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine is CCNCc1c(C)nn(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine?
The InChIKey is NXFULYMVOYBXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-4-15-9-13-10(2)16-17(3)14(13)21-12-7-5-11(6-8-12)18(19)20/h5-8,15H,4,9H2,1-3H3.
What are the key properties of N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine?
N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine has a molecular weight of 306.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 63809238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).