5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol

C15H18N2O2 — CID 177454351

IUPAC5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol
SMILESC=CC(C)c1c(O)cnn1Cc1ccc(OC)cc1
InChIInChI=1S/C15H18N2O2/c1-4-11(2)15-14(18)9-16-17(15)10-12-5-7-13(19-3)8-6-12/h4-9,11,18H,1,10H2,2-3H3
InChIKeyOTDQMOOOSUUUTN-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.94
Rot. Bonds5

About 5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol

5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol (PubChem CID 177454351) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol.

Molecular Properties

Compound Name5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol
PubChem CID177454351
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol
SMILESC=CC(C)c1c(O)cnn1Cc1ccc(OC)cc1
InChIInChI=1S/C15H18N2O2/c1-4-11(2)15-14(18)9-16-17(15)10-12-5-7-13(19-3)8-6-12/h4-9,11,18H,1,10H2,2-3H3
InChIKeyOTDQMOOOSUUUTN-UHFFFAOYSA-N
XLogP2.94
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
CID 136922670
5-(2-methoxyethenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylic acid
CID 67434499
6-hydroxy-1-[(4-methoxyphenyl)methyl]indazole-7-carbonitrile
CID 168877274
5-ethenyl-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165393026
5-(dimethylamino)-4-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 174354466
1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(4-methoxyphenyl)ethanol
CID 114643108
4,6-dichloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine
CID 90391274
1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[5,4-b]pyridine
CID 71699687
4-[(E)-1-bromoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole;but-1-yne
CID 156717069
7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165392792
2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde
CID 10330920
carbon dioxide;methyl 1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-5-carboxylate
CID 159506500

Frequently Asked Questions

What is the IUPAC name of 5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol?
The IUPAC name of 5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol (CID 177454351) is 5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol.
What is the SMILES notation for 5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol?
The canonical SMILES for 5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol is C=CC(C)c1c(O)cnn1Cc1ccc(OC)cc1.
What is the InChIKey of 5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol?
The InChIKey is OTDQMOOOSUUUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-11(2)15-14(18)9-16-17(15)10-12-5-7-13(19-3)8-6-12/h4-9,11,18H,1,10H2,2-3H3.
What are the key properties of 5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol?
5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol has a molecular weight of 258.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol is sourced from PubChem (CID 177454351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).