1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole

C16H18N2 — CID 143458986

IUPAC1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole
SMILESC/C=C\C=C/c1cn(Cc2ccccc2)nc1C
InChIInChI=1S/C16H18N2/c1-3-4-6-11-16-13-18(17-14(16)2)12-15-9-7-5-8-10-15/h3-11,13H,12H2,1-2H3/b4-3-,11-6-
InChIKeyROYCJIRMCPLBAT-ZRTVSTLASA-N
MW238.33 g/mol
LogP3.83
Rot. Bonds4

About 1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole

1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole (PubChem CID 143458986) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole.

Molecular Properties

Compound Name1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole
PubChem CID143458986
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole
SMILESC/C=C\C=C/c1cn(Cc2ccccc2)nc1C
InChIInChI=1S/C16H18N2/c1-3-4-6-11-16-13-18(17-14(16)2)12-15-9-7-5-8-10-15/h3-11,13H,12H2,1-2H3/b4-3-,11-6-
InChIKeyROYCJIRMCPLBAT-ZRTVSTLASA-N
XLogP3.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzylpyrazole-4-carbaldehyde
CID 139675019
1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde
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1-benzyl-4-(1-benzyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 29382416
(Z)-1-(1-benzyl-3-phenylpyrazol-4-yl)-N-methoxymethanimine
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1-benzyl-4-tert-butyl-3-ethylpyrazole
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1-[(3-chlorophenyl)methyl]-3,4-dimethylpyrazole
CID 143458745
2-benzylindazole
CID 5045916
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
1-benzyl-3-(hydroxymethyl)pyrazole-4-carbonitrile
CID 54567459
(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal
CID 25323162
1-(1-benzyl-3-methylpyrazol-4-yl)-2-dimethoxyphosphorylethanone
CID 86609936
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole?
The IUPAC name of 1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole (CID 143458986) is 1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole.
What is the SMILES notation for 1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole?
The canonical SMILES for 1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole is C/C=C\C=C/c1cn(Cc2ccccc2)nc1C.
What is the InChIKey of 1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole?
The InChIKey is ROYCJIRMCPLBAT-ZRTVSTLASA-N. The full InChI is InChI=1S/C16H18N2/c1-3-4-6-11-16-13-18(17-14(16)2)12-15-9-7-5-8-10-15/h3-11,13H,12H2,1-2H3/b4-3-,11-6-.
What are the key properties of 1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole?
1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole has a molecular weight of 238.33 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole is sourced from PubChem (CID 143458986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).