3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid

C24H20N4O2 — CID 66802169

IUPAC3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cncnc1
InChIInChI=1S/C24H20N4O2/c1-2-21(20-12-25-15-26-13-20)24(18-8-9-22-19(11-18)14-27-28-22)17-6-3-16(4-7-17)5-10-23(29)30/h3-15H,2H2,1H3,(H,27,28)(H,29,30)
InChIKeyIIGNZSPEIPJKNI-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.82
Rot. Bonds6

About 3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid

3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802169) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66802169
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cncnc1
InChIInChI=1S/C24H20N4O2/c1-2-21(20-12-25-15-26-13-20)24(18-8-9-22-19(11-18)14-27-28-22)17-6-3-16(4-7-17)5-10-23(29)30/h3-15H,2H2,1H3,(H,27,28)(H,29,30)
InChIKeyIIGNZSPEIPJKNI-UHFFFAOYSA-N
XLogP4.82
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123873145
3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793616
3-[4-[(Z)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793617
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66800011
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802518
(E)-3-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802597
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methylpyrazol-3-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 69281206
3-[4-[2-(2,4-difluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793233
3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802336

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid (CID 66802169) is 3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cncnc1.
What is the InChIKey of 3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is IIGNZSPEIPJKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-2-21(20-12-25-15-26-13-20)24(18-8-9-22-19(11-18)14-27-28-22)17-6-3-16(4-7-17)5-10-23(29)30/h3-15H,2H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 396.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).