3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid

C14H14N2O2 — CID 77037595

IUPAC3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccnn1Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C14H14N2O2/c1-11-8-9-15-16(11)10-13-5-3-2-4-12(13)6-7-14(17)18/h2-9H,10H2,1H3,(H,17,18)
InChIKeyDLJOHLYRQAYHHD-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.34
Rot. Bonds4

About 3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid

3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 77037595) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID77037595
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccnn1Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C14H14N2O2/c1-11-8-9-15-16(11)10-13-5-3-2-4-12(13)6-7-14(17)18/h2-9H,10H2,1H3,(H,17,18)
InChIKeyDLJOHLYRQAYHHD-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.34
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

3-[2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037681
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 80583194
2-fluoro-3-[(5-methylpyrazol-1-yl)methyl]benzoic acid
CID 107119619
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76987316
3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979609
3-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76980914
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid (CID 77037595) is 3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid is Cc1ccnn1Cc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is DLJOHLYRQAYHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-11-8-9-15-16(11)10-13-5-3-2-4-12(13)6-7-14(17)18/h2-9H,10H2,1H3,(H,17,18).
What are the key properties of 3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77037595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).