(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole

C13H14N2O4 — CID 175111397

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole
SMILESCOc1cc(/C=C/C(=O)O)ccc1O.c1cn[nH]c1
InChIInChI=1S/C10H10O4.C3H4N2/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-2-4-5-3-1/h2-6,11H,1H3,(H,12,13);1-3H,(H,4,5)/b5-3+;
InChIKeyVMLADTCJIQEEHM-WGCWOXMQSA-N
MW262.27 g/mol
LogP1.91
Rot. Bonds3

About (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole

(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole (PubChem CID 175111397) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole
PubChem CID175111397
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole
SMILESCOc1cc(/C=C/C(=O)O)ccc1O.c1cn[nH]c1
InChIInChI=1S/C10H10O4.C3H4N2/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-2-4-5-3-1/h2-6,11H,1H3,(H,12,13);1-3H,(H,4,5)/b5-3+;
InChIKeyVMLADTCJIQEEHM-WGCWOXMQSA-N
XLogP1.91
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
benzamide;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174791707
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
magnesium;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 154734960
magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 102269379
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole (CID 175111397) is (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole is COc1cc(/C=C/C(=O)O)ccc1O.c1cn[nH]c1.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole?
The InChIKey is VMLADTCJIQEEHM-WGCWOXMQSA-N. The full InChI is InChI=1S/C10H10O4.C3H4N2/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;1-2-4-5-3-1/h2-6,11H,1H3,(H,12,13);1-3H,(H,4,5)/b5-3+;.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole?
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole has a molecular weight of 262.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;1H-pyrazole is sourced from PubChem (CID 175111397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).