(E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid

C29H33N3O3 — CID 154601054

IUPAC(E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(OCCCCCCCCCC)cc1)C(=O)O
InChIInChI=1S/C29H33N3O3/c1-3-4-5-6-7-8-9-13-20-35-26-18-16-23(17-19-26)28-24(21-27(30-2)29(33)34)22-32(31-28)25-14-11-10-12-15-25/h10-12,14-19,21-22H,3-9,13,20H2,1H3,(H,33,34)/b27-21+
InChIKeyIEWRDVVKKXDZGK-SZXQPVLSSA-N
MW471.60 g/mol
LogP7.40
Rot. Bonds14

About (E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid

(E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 154601054) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid
PubChem CID154601054
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(OCCCCCCCCCC)cc1)C(=O)O
InChIInChI=1S/C29H33N3O3/c1-3-4-5-6-7-8-9-13-20-35-26-18-16-23(17-19-26)28-24(21-27(30-2)29(33)34)22-32(31-28)25-14-11-10-12-15-25/h10-12,14-19,21-22H,3-9,13,20H2,1H3,(H,33,34)/b27-21+
InChIKeyIEWRDVVKKXDZGK-SZXQPVLSSA-N
XLogP7.40
TPSA68.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954
(E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
CID 154601050
(E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
CID 154601009
(5E)-3-heptyl-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372707
N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]tetradecanamide
CID 3725202
5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269167
(5E)-1-hexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19110116
2-(4-pentoxyphenyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269290
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269186
5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269291
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 34308296
(E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6297702

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid (CID 154601054) is (E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(OCCCCCCCCCC)cc1)C(=O)O.
What is the InChIKey of (E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid?
The InChIKey is IEWRDVVKKXDZGK-SZXQPVLSSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-3-4-5-6-7-8-9-13-20-35-26-18-16-23(17-19-26)28-24(21-27(30-2)29(33)34)22-32(31-28)25-14-11-10-12-15-25/h10-12,14-19,21-22H,3-9,13,20H2,1H3,(H,33,34)/b27-21+.
What are the key properties of (E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid?
(E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 471.60 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 154601054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).