(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid

C18H14N2O2 — CID 706607

IUPAC(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H14N2O2/c21-17(22)12-11-15-13-20(16-9-5-2-6-10-16)19-18(15)14-7-3-1-4-8-14/h1-13H,(H,21,22)/b12-11+
InChIKeyQWPUNBPIUCTWSD-VAWYXSNFSA-N
MW290.32 g/mol
LogP3.64
Rot. Bonds4

About (E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid

(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 706607) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
PubChem CID706607
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H14N2O2/c21-17(22)12-11-15-13-20(16-9-5-2-6-10-16)19-18(15)14-7-3-1-4-8-14/h1-13H,(H,21,22)/b12-11+
InChIKeyQWPUNBPIUCTWSD-VAWYXSNFSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid (CID 706607) is (E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is QWPUNBPIUCTWSD-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-17(22)12-11-15-13-20(16-9-5-2-6-10-16)19-18(15)14-7-3-1-4-8-14/h1-13H,(H,21,22)/b12-11+.
What are the key properties of (E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 706607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).