1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline

C19H26N4OS — CID 142947031

IUPAC1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline
SMILESC=C/C=C\n1nccc1C.CNc1ccc(SN2CCOCC2)cc1
InChIInChI=1S/C11H16N2OS.C8H10N2/c1-12-10-2-4-11(5-3-10)15-13-6-8-14-9-7-13;1-3-4-7-10-8(2)5-6-9-10/h2-5,12H,6-9H2,1H3;3-7H,1H2,2H3/b;7-4-
InChIKeyUXVURFGHRFNQBH-LVQJCHRMSA-N
MW358.51 g/mol
LogP3.92
Rot. Bonds5

About 1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline

1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline (PubChem CID 142947031) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline.

Molecular Properties

Compound Name1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline
PubChem CID142947031
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline
SMILESC=C/C=C\n1nccc1C.CNc1ccc(SN2CCOCC2)cc1
InChIInChI=1S/C11H16N2OS.C8H10N2/c1-12-10-2-4-11(5-3-10)15-13-6-8-14-9-7-13;1-3-4-7-10-8(2)5-6-9-10/h2-5,12H,6-9H2,1H3;3-7H,1H2,2H3/b;7-4-
InChIKeyUXVURFGHRFNQBH-LVQJCHRMSA-N
XLogP3.92
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde
CID 145287441
2-[(1Z)-buta-1,3-dienyl]pyrazol-3-amine
CID 134578470
4-(3-methyl-4-propan-2-ylphenyl)sulfanylmorpholine
CID 177159658
4-fluoro-N-methyl-3-morpholin-4-ylaniline
CID 145213441
N-methyl-2-morpholin-4-ylpyridin-4-amine
CID 68914812
4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 142378951
N-dimorpholin-4-ylphosphoryl-4-methylaniline
CID 139064039
[5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 113436167
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 46606542
N,4-dimethyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]aniline
CID 143943044
N-[4-(morpholin-4-ylmethyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78912261
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline?
The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline (CID 142947031) is 1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline.
What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline?
The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline is C=C/C=C\n1nccc1C.CNc1ccc(SN2CCOCC2)cc1.
What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline?
The InChIKey is UXVURFGHRFNQBH-LVQJCHRMSA-N. The full InChI is InChI=1S/C11H16N2OS.C8H10N2/c1-12-10-2-4-11(5-3-10)15-13-6-8-14-9-7-13;1-3-4-7-10-8(2)5-6-9-10/h2-5,12H,6-9H2,1H3;3-7H,1H2,2H3/b;7-4-.
What are the key properties of 1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline?
1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline has a molecular weight of 358.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-buta-1,3-dienyl]-5-methylpyrazole;N-methyl-4-morpholin-4-ylsulfanylaniline is sourced from PubChem (CID 142947031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).