methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate

C16H16N2O2 — CID 170470424

IUPACmethyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C16H16N2O2/c1-12-10-13(2)18(17-12)15-8-4-6-14(11-15)7-5-9-16(19)20-3/h4,6,8,10-11H,9H2,1-3H3
InChIKeyMTBPSXLCBAPKGJ-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.40
Rot. Bonds2

About methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate

methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate (PubChem CID 170470424) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate
PubChem CID170470424
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Namemethyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C16H16N2O2/c1-12-10-13(2)18(17-12)15-8-4-6-14(11-15)7-5-9-16(19)20-3/h4,6,8,10-11H,9H2,1-3H3
InChIKeyMTBPSXLCBAPKGJ-UHFFFAOYSA-N
XLogP2.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)propanoate
CID 659509
5-(1-Phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)pent-4-enoic acid
CID 14576198
3-Methyl-1,5-diphenyl-4-prop-1-ynylpyrazole
CID 44265568
[2-(3,5-Dimethyl-1H-Pyrazol-1-Yl)-4-Methylphenyl]Boronic Acid
CID 25248077
3,5-Dimethyl-1-(3-methylphenyl)pyrazole
CID 39237873
methyl (Z)-6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate
CID 14576228
Methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate
CID 54364183
6-[(4-Fluorophenyl)-1,4,5,6-tetrahydro-3-cyclopentapyrazolyl]5-hexenoic acid methyl ester
CID 54559713
3,5-Dimethyl-1-(alpha,alpha,alpha-trifluoro-m-tolyl)-pyrazol-4-acetic acid ethyl ester
CID 70546961
Ethane;5-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 143408322
3,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole;ethane
CID 143930377
Ethane;ethyl formate;1-[3-fluoro-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
CID 144880286

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate (CID 170470424) is methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate is COC(=O)CC#Cc1cccc(-n2nc(C)cc2C)c1.
What is the InChIKey of methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate?
The InChIKey is MTBPSXLCBAPKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-12-10-13(2)18(17-12)15-8-4-6-14(11-15)7-5-9-16(19)20-3/h4,6,8,10-11H,9H2,1-3H3.
What are the key properties of methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate?
methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate has a molecular weight of 268.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynoate is sourced from PubChem (CID 170470424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).