(E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid

C16H18N2O2 — CID 15147447

IUPAC(E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid
SMILESO=C(O)/C=C/CCCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H18N2O2/c19-16(20)11-7-2-1-4-8-14-12-17-18(13-14)15-9-5-3-6-10-15/h3,5-7,9-13H,1-2,4,8H2,(H,19,20)/b11-7+
InChIKeyJDSXKWUOPRRTFN-YRNVUSSQSA-N
MW270.33 g/mol
LogP3.23
Rot. Bonds7

About (E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid

(E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid (PubChem CID 15147447) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid
PubChem CID15147447
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid
SMILESO=C(O)/C=C/CCCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H18N2O2/c19-16(20)11-7-2-1-4-8-14-12-17-18(13-14)15-9-5-3-6-10-15/h3,5-7,9-13H,1-2,4,8H2,(H,19,20)/b11-7+
InChIKeyJDSXKWUOPRRTFN-YRNVUSSQSA-N
XLogP3.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
4-(2-chloroethyl)-1-phenylpyrazole
CID 64867718
1-phenyl-4-propylpyrazole
CID 12902534
2-(1-phenylpyrazol-4-yl)ethanethiol
CID 134448199
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 134000509
2,3-difluoro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 146122367
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 24515240
N-[3-(methylamino)propyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 119430045
(E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one
CID 102332503

Frequently Asked Questions

What is the IUPAC name of (E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid?
The IUPAC name of (E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid (CID 15147447) is (E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid.
What is the SMILES notation for (E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid?
The canonical SMILES for (E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid is O=C(O)/C=C/CCCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of (E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid?
The InChIKey is JDSXKWUOPRRTFN-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16(20)11-7-2-1-4-8-14-12-17-18(13-14)15-9-5-3-6-10-15/h3,5-7,9-13H,1-2,4,8H2,(H,19,20)/b11-7+.
What are the key properties of (E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid?
(E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(1-phenylpyrazol-4-yl)hept-2-enoic acid is sourced from PubChem (CID 15147447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).