(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid

C25H23FN6O3 — CID 134431210

IUPAC(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid
SMILESCCc1cc(C(=O)N2CCn3nccc3C2C)nc2cc(-c3ccc(/C=C/C(=O)O)cc3F)nn12
InChIInChI=1S/C25H23FN6O3/c1-3-17-13-21(25(35)30-10-11-31-22(15(30)2)8-9-27-31)28-23-14-20(29-32(17)23)18-6-4-16(12-19(18)26)5-7-24(33)34/h4-9,12-15H,3,10-11H2,1-2H3,(H,33,34)/b7-5+
InChIKeyCEHMOJGSZBGRBW-FNORWQNLSA-N
MW474.50 g/mol
LogP3.61
Rot. Bonds5

About (E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 134431210) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is (E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID134431210
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid
SMILESCCc1cc(C(=O)N2CCn3nccc3C2C)nc2cc(-c3ccc(/C=C/C(=O)O)cc3F)nn12
InChIInChI=1S/C25H23FN6O3/c1-3-17-13-21(25(35)30-10-11-31-22(15(30)2)8-9-27-31)28-23-14-20(29-32(17)23)18-6-4-16(12-19(18)26)5-7-24(33)34/h4-9,12-15H,3,10-11H2,1-2H3,(H,33,34)/b7-5+
InChIKeyCEHMOJGSZBGRBW-FNORWQNLSA-N
XLogP3.61
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid (CID 134431210) is (E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid is CCc1cc(C(=O)N2CCn3nccc3C2C)nc2cc(-c3ccc(/C=C/C(=O)O)cc3F)nn12.
What is the InChIKey of (E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is CEHMOJGSZBGRBW-FNORWQNLSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-3-17-13-21(25(35)30-10-11-31-22(15(30)2)8-9-27-31)28-23-14-20(29-32(17)23)18-6-4-16(12-19(18)26)5-7-24(33)34/h4-9,12-15H,3,10-11H2,1-2H3,(H,33,34)/b7-5+.
What are the key properties of (E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 474.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 134431210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).