(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid

C24H22N4O2 — CID 69281206

IUPAC(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccnn1C
InChIInChI=1S/C24H22N4O2/c1-3-20(22-12-13-26-28(22)2)24(18-9-10-21-19(14-18)15-25-27-21)17-7-4-16(5-8-17)6-11-23(29)30/h4-15H,3H2,1-2H3,(H,25,27)(H,29,30)/b11-6+,24-20+
InChIKeyPYLUWKWQDKGSTG-RMHDKVHQSA-N
MW398.47 g/mol
LogP4.76
Rot. Bonds6

About (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 69281206) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID69281206
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccnn1C
InChIInChI=1S/C24H22N4O2/c1-3-20(22-12-13-26-28(22)2)24(18-9-10-21-19(14-18)15-25-27-21)17-7-4-16(5-8-17)6-11-23(29)30/h4-15H,3H2,1-2H3,(H,25,27)(H,29,30)/b11-6+,24-20+
InChIKeyPYLUWKWQDKGSTG-RMHDKVHQSA-N
XLogP4.76
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 69281206) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccnn1C.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is PYLUWKWQDKGSTG-RMHDKVHQSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-3-20(22-12-13-26-28(22)2)24(18-9-10-21-19(14-18)15-25-27-21)17-7-4-16(5-8-17)6-11-23(29)30/h4-15H,3H2,1-2H3,(H,25,27)(H,29,30)/b11-6+,24-20+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 398.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69281206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).