(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid

C15H16N2O2 — CID 109375502

IUPAC(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(C)n(Cc2ccc(/C=C/C(=O)O)cc2)n1
InChIInChI=1S/C15H16N2O2/c1-11-9-12(2)17(16-11)10-14-5-3-13(4-6-14)7-8-15(18)19/h3-9H,10H2,1-2H3,(H,18,19)/b8-7+
InChIKeyDVZFIOLOHZUQRN-BQYQJAHWSA-N
MW256.31 g/mol
LogP2.65
Rot. Bonds4

About (E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 109375502) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is (E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID109375502
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(C)n(Cc2ccc(/C=C/C(=O)O)cc2)n1
InChIInChI=1S/C15H16N2O2/c1-11-9-12(2)17(16-11)10-14-5-3-13(4-6-14)7-8-15(18)19/h3-9H,10H2,1-2H3,(H,18,19)/b8-7+
InChIKeyDVZFIOLOHZUQRN-BQYQJAHWSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde
CID 166920797
(E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 105062028
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 54974833
4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride
CID 45123702
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperazin-1-ylmethanone
CID 119400480
2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid
CID 119200513
(E)-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-phenylprop-2-enehydrazide
CID 40724083
5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid
CID 65339133
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 49013956
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 49015971
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid (CID 109375502) is (E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid is Cc1cc(C)n(Cc2ccc(/C=C/C(=O)O)cc2)n1.
What is the InChIKey of (E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is DVZFIOLOHZUQRN-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-9-12(2)17(16-11)10-14-5-3-13(4-6-14)7-8-15(18)19/h3-9H,10H2,1-2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 256.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).