(E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid

C17H15N3O2 — CID 142366069

IUPAC(E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid
SMILESC/C(=C\Cc1cnn2ccc(-c3ccccc3)nc12)C(=O)O
InChIInChI=1S/C17H15N3O2/c1-12(17(21)22)7-8-14-11-18-20-10-9-15(19-16(14)20)13-5-3-2-4-6-13/h2-7,9-11H,8H2,1H3,(H,21,22)/b12-7+
InChIKeyITQQMUXDHWQLLS-KPKJPENVSA-N
MW293.33 g/mol
LogP2.97
Rot. Bonds4

About (E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid

(E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid (PubChem CID 142366069) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is (E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid
PubChem CID142366069
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name(E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid
SMILESC/C(=C\Cc1cnn2ccc(-c3ccccc3)nc12)C(=O)O
InChIInChI=1S/C17H15N3O2/c1-12(17(21)22)7-8-14-11-18-20-10-9-15(19-16(14)20)13-5-3-2-4-6-13/h2-7,9-11H,8H2,1H3,(H,21,22)/b12-7+
InChIKeyITQQMUXDHWQLLS-KPKJPENVSA-N
XLogP2.97
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
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)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid?
The IUPAC name of (E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid (CID 142366069) is (E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid is C/C(=C\Cc1cnn2ccc(-c3ccccc3)nc12)C(=O)O.
What is the InChIKey of (E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid?
The InChIKey is ITQQMUXDHWQLLS-KPKJPENVSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-12(17(21)22)7-8-14-11-18-20-10-9-15(19-16(14)20)13-5-3-2-4-6-13/h2-7,9-11H,8H2,1H3,(H,21,22)/b12-7+.
What are the key properties of (E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid?
(E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid has a molecular weight of 293.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid is sourced from PubChem (CID 142366069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).