2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

C15H15N3O2 — CID 81276261

IUPAC2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(-n2nc(C)c(CC(=O)O)c2C)ccc1C#N
InChIInChI=1S/C15H15N3O2/c1-9-6-13(5-4-12(9)8-16)18-11(3)14(7-15(19)20)10(2)17-18/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyBJDHIHYCMGSSQX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.30
Rot. Bonds3

About 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 81276261) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID81276261
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(-n2nc(C)c(CC(=O)O)c2C)ccc1C#N
InChIInChI=1S/C15H15N3O2/c1-9-6-13(5-4-12(9)8-16)18-11(3)14(7-15(19)20)10(2)17-18/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyBJDHIHYCMGSSQX-UHFFFAOYSA-N
XLogP2.30
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methylbenzonitrile
CID 81281768
2-[1-(2-cyano-6-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 107111691
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
2-[1-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 82132502
2-[1-[4-(hydroxycarbamoylamino)phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 175229448
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 114887643
2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 62496041
3-[[1-(4-cyano-3-methylphenyl)-3-ethyl-5-methylpyrazol-4-yl]methyl]-N,N-dimethylbenzamide
CID 143869174
N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide
CID 70961261
2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 116817944
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 81276261) is 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1cc(-n2nc(C)c(CC(=O)O)c2C)ccc1C#N.
What is the InChIKey of 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is BJDHIHYCMGSSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9-6-13(5-4-12(9)8-16)18-11(3)14(7-15(19)20)10(2)17-18/h4-6H,7H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 269.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 81276261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).