4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde

C18H17N3O3S — CID 123417164

IUPAC4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde
SMILESC=CC(O)c1nn(Cc2ccc(OC)cc2)cc1-c1ncsc1C=O
InChIInChI=1S/C18H17N3O3S/c1-3-15(23)17-14(18-16(10-22)25-11-19-18)9-21(20-17)8-12-4-6-13(24-2)7-5-12/h3-7,9-11,15,23H,1,8H2,2H3
InChIKeyMUGQVBDFTJWNFN-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.10
Rot. Bonds7

About 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde

4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 123417164) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID123417164
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde
SMILESC=CC(O)c1nn(Cc2ccc(OC)cc2)cc1-c1ncsc1C=O
InChIInChI=1S/C18H17N3O3S/c1-3-15(23)17-14(18-16(10-22)25-11-19-18)9-21(20-17)8-12-4-6-13(24-2)7-5-12/h3-7,9-11,15,23H,1,8H2,2H3
InChIKeyMUGQVBDFTJWNFN-UHFFFAOYSA-N
XLogP3.10
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-Diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 118727568
2-[3-(4-Methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 118727571
4-(4-Methoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid
CID 118727572
2-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 118727576
4-Methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid
CID 68490338
4-Methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1,3-thiazole-5-carboxylic acid
CID 68492366
[1-(3-Fluorophenyl)pyrazol-3-yl]methyl 2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 166336205
1-[4-(2-phenyl-4-thiazolylmethoxy)benzyl]-3-(2-thienyl)-1H-pyrazole-4-carbaldehyde
CID 23024770
3-phenyl-1-[4-(2-phenyl-4-thiazolylmethoxy)benzyl]-1H-pyrazol-4-carboxylic acid
CID 23024785
1-[4-(2-phenyl-4-thiazolylmethoxy)benzyl]-3-(2-thienyl)-1H-pyrazole-4-carboxylic acid
CID 23024802
2-O-tert-butyl 5-O-ethyl 4-[3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-2,5-dicarboxylate
CID 66669136
1-[[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 66939377

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde (CID 123417164) is 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde is C=CC(O)c1nn(Cc2ccc(OC)cc2)cc1-c1ncsc1C=O.
What is the InChIKey of 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is MUGQVBDFTJWNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-3-15(23)17-14(18-16(10-22)25-11-19-18)9-21(20-17)8-12-4-6-13(24-2)7-5-12/h3-7,9-11,15,23H,1,8H2,2H3.
What are the key properties of 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde?
4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 355.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 123417164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).