(E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid

C8H11AlN2O2 — CID 163691116

IUPAC(E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid
SMILESCc1cc(/C=C(/[AlH2])C(=O)O)nn1C
InChIInChI=1S/C8H9N2O2.Al.2H/c1-6-5-7(9-10(6)2)3-4-8(11)12;;;/h3,5H,1-2H3,(H,11,12);;;
InChIKeyJTALFBZJEVBHBS-UHFFFAOYSA-N
MW194.17 g/mol
LogP-0.21
Rot. Bonds2

About (E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid

(E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid (PubChem CID 163691116) has the molecular formula C8H11AlN2O2 and a molecular weight of 194.17 g/mol. Its IUPAC name is (E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid
PubChem CID163691116
Molecular FormulaC8H11AlN2O2
Molecular Weight194.17 g/mol
Exact Mass194.06
IUPAC Name(E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid
SMILESCc1cc(/C=C(/[AlH2])C(=O)O)nn1C
InChIInChI=1S/C8H9N2O2.Al.2H/c1-6-5-7(9-10(6)2)3-4-8(11)12;;;/h3,5H,1-2H3,(H,11,12);;;
InChIKeyJTALFBZJEVBHBS-UHFFFAOYSA-N
XLogP-0.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 5-0.21
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

CID 2063440
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CID 19576753
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CID 25247498
CID 25247498
CID 154617963
CID 154617963
CID 155024370
CID 155024370
CID 162721833
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CID 169712406
CID 169712406
CID 169723868
CID 169723868
CID 174049568
CID 174049568
CID 175160952
CID 175160952

Frequently Asked Questions

What is the IUPAC name of (E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid (CID 163691116) is (E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid is Cc1cc(/C=C(/[AlH2])C(=O)O)nn1C.
What is the InChIKey of (E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid?
The InChIKey is JTALFBZJEVBHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N2O2.Al.2H/c1-6-5-7(9-10(6)2)3-4-8(11)12;;;/h3,5H,1-2H3,(H,11,12);;;.
What are the key properties of (E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid?
(E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid has a molecular weight of 194.17 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-alumanyl-3-(1,5-dimethylpyrazol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 163691116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).