3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid

C16H18N2O2 — CID 3838115

IUPAC3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(Cn2nc(C)c(C=CC(=O)O)c2C)cc1
InChIInChI=1S/C16H18N2O2/c1-11-4-6-14(7-5-11)10-18-13(3)15(12(2)17-18)8-9-16(19)20/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyDVVVFTHJVGFMQP-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.95
Rot. Bonds4

About 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 3838115) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
PubChem CID3838115
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(Cn2nc(C)c(C=CC(=O)O)c2C)cc1
InChIInChI=1S/C16H18N2O2/c1-11-4-6-14(7-5-11)10-18-13(3)15(12(2)17-18)8-9-16(19)20/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyDVVVFTHJVGFMQP-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.95
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

(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 2113378
2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]propanamide
CID 134045724
N-cyclopentyl-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 4780842
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 26925883
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide
CID 26274134
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 4785259
ethyl 2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl-propan-2-ylamino]acetate
CID 126798956
ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate
CID 91641762
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16560960
(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 55727209
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 46674967
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853634

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid (CID 3838115) is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid is Cc1ccc(Cn2nc(C)c(C=CC(=O)O)c2C)cc1.
What is the InChIKey of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is DVVVFTHJVGFMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-4-6-14(7-5-11)10-18-13(3)15(12(2)17-18)8-9-16(19)20/h4-9H,10H2,1-3H3,(H,19,20).
What are the key properties of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid?
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 3838115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).