ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate

About ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate (PubChem CID 134430780) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name	ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate
PubChem CID	134430780
Molecular Formula	C26H26FN7O3
Molecular Weight	503.54 g/mol
Exact Mass	503.21
IUPAC Name	ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate
SMILES	CCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N4CCn5nccc5C4C)cc(NC)n3n2)c(F)c1
InChI	InChI=1S/C26H26FN7O3/c1-4-37-25(35)8-6-17-5-7-18(19(27)13-17)20-14-24-30-21(15-23(28-3)34(24)31-20)26(36)32-11-12-33-22(16(32)2)9-10-29-33/h5-10,13-16,28H,4,11-12H2,1-3H3/b8-6+
InChIKey	SWCZDCYMAFTBDF-SOFGYWHQSA-N
XLogP	3.57
TPSA	106.65 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate (CID 134430780) is ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N4CCn5nccc5C4C)cc(NC)n3n2)c(F)c1.

What is the InChIKey of ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

The InChIKey is SWCZDCYMAFTBDF-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H26FN7O3/c1-4-37-25(35)8-6-17-5-7-18(19(27)13-17)20-14-24-30-21(15-23(28-3)34(24)31-20)26(36)32-11-12-33-22(16(32)2)9-10-29-33/h5-10,13-16,28H,4,11-12H2,1-3H3/b8-6+.

What are the key properties of ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 503.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 134430780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).