2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid

C16H18N2O2 — CID 61294436

IUPAC2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(CC=Cc2ccccc2)c(C)c1CC(=O)O
InChIInChI=1S/C16H18N2O2/c1-12-15(11-16(19)20)13(2)18(17-12)10-6-9-14-7-4-3-5-8-14/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyZGTKIAZTMAHTBO-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.84
Rot. Bonds5

About 2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid (PubChem CID 61294436) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid
PubChem CID61294436
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(CC=Cc2ccccc2)c(C)c1CC(=O)O
InChIInChI=1S/C16H18N2O2/c1-12-15(11-16(19)20)13(2)18(17-12)10-6-9-14-7-4-3-5-8-14/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyZGTKIAZTMAHTBO-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid (CID 61294436) is 2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid is Cc1nn(CC=Cc2ccccc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid?
The InChIKey is ZGTKIAZTMAHTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-15(11-16(19)20)13(2)18(17-12)10-6-9-14-7-4-3-5-8-14/h3-9H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid has a molecular weight of 270.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 61294436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).