4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne

C19H23BrN2O — CID 156717069

IUPAC4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne
SMILESC#CCC.C/C=C(/Br)c1cnn(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C15H17BrN2O.C4H6/c1-4-15(16)14-9-17-18(11(14)2)10-12-5-7-13(19-3)8-6-12;1-3-4-2/h4-9H,10H2,1-3H3;1H,4H2,2H3/b15-4+;
InChIKeyHGDJHSJFBSKUOP-HDNKIUSMSA-N
MW375.31 g/mol
LogP5.03
Rot. Bonds4

About 4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne

4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne (PubChem CID 156717069) has the molecular formula C19H23BrN2O and a molecular weight of 375.31 g/mol. Its IUPAC name is 4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne.

Molecular Properties

Compound Name4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne
PubChem CID156717069
Molecular FormulaC19H23BrN2O
Molecular Weight375.31 g/mol
Exact Mass374.10
IUPAC Name4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne
SMILESC#CCC.C/C=C(/Br)c1cnn(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C15H17BrN2O.C4H6/c1-4-15(16)14-9-17-18(11(14)2)10-12-5-7-13(19-3)8-6-12;1-3-4-2/h4-9H,10H2,1-3H3;1H,4H2,2H3/b15-4+;
InChIKeyHGDJHSJFBSKUOP-HDNKIUSMSA-N
XLogP5.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 139504834
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
CID 136922670
5-(2-methoxyethenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylic acid
CID 67434499
1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[5,4-b]pyridine
CID 71699687
carbon dioxide;methyl 1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-5-carboxylate
CID 159506500
5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol
CID 177454351
6-bromo-7-methoxy-1-[(4-methoxyphenyl)methyl]indazole
CID 168931973
6-hydroxy-1-[(4-methoxyphenyl)methyl]indazole-7-carbonitrile
CID 168877274
ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 165134035
6-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25252382
1-[(4-methoxyphenyl)methyl]-4-(6-methoxy-3-pyridinyl)pyrazol-5-amine
CID 70925358
1-[(4-methoxyphenyl)methyl]-5-methylindazol-4-amine
CID 146288251

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne?
The IUPAC name of 4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne (CID 156717069) is 4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne.
What is the SMILES notation for 4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne?
The canonical SMILES for 4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne is C#CCC.C/C=C(/Br)c1cnn(Cc2ccc(OC)cc2)c1C.
What is the InChIKey of 4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne?
The InChIKey is HGDJHSJFBSKUOP-HDNKIUSMSA-N. The full InChI is InChI=1S/C15H17BrN2O.C4H6/c1-4-15(16)14-9-17-18(11(14)2)10-12-5-7-13(19-3)8-6-12;1-3-4-2/h4-9H,10H2,1-3H3;1H,4H2,2H3/b15-4+;.
What are the key properties of 4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne?
4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne has a molecular weight of 375.31 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne is sourced from PubChem (CID 156717069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).