(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid

C19H16N2O2 — CID 2565969

IUPAC(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C19H16N2O2/c22-18(23)12-11-17-14-21(13-15-7-3-1-4-8-15)20-19(17)16-9-5-2-6-10-16/h1-12,14H,13H2,(H,22,23)/b12-11+
InChIKeyLTHZEHAKKYOLNA-VAWYXSNFSA-N
MW304.35 g/mol
LogP3.70
Rot. Bonds5

About (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 2565969) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid
PubChem CID2565969
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C19H16N2O2/c22-18(23)12-11-17-14-21(13-15-7-3-1-4-8-15)20-19(17)16-9-5-2-6-10-16/h1-12,14H,13H2,(H,22,23)/b12-11+
InChIKeyLTHZEHAKKYOLNA-VAWYXSNFSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.70
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

Ipazilide Fumarate
CID 5284403
(2E)-3-(1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 7130993
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
(3,5-Diphenyl-pyrazol-1-yl)-acetic acid
CID 824607
3-(1,3-Diphenyl-1h-pyrazol-4-yl)-acrylic acid
CID 706607
1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 542800
Fezolamine
CID 54567
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2466753
(E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2474351
(2E)-3-(1-benzyl-3-pyridin-3-yl-1H-pyrazol-4-yl)acrylic acid
CID 5940518
8-(4,5-Diphenyl-pyrazol-1-yl)-octanoic acid
CID 10090048
9-(3,4-Diphenyl-pyrazol-1-yl)-nonanoic acid
CID 10090958

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid (CID 2565969) is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is LTHZEHAKKYOLNA-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H16N2O2/c22-18(23)12-11-17-14-21(13-15-7-3-1-4-8-15)20-19(17)16-9-5-2-6-10-16/h1-12,14H,13H2,(H,22,23)/b12-11+.
What are the key properties of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 304.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 2565969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).