ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

C18H22N4O2 — CID 90946778

IUPACethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESC/C=C\C(\C=C\C)=N\c1cc(C(C)C(=O)OCC)n2nccc2n1
InChIInChI=1S/C18H22N4O2/c1-5-8-14(9-6-2)20-16-12-15(13(4)18(23)24-7-3)22-17(21-16)10-11-19-22/h5-6,8-13H,7H2,1-4H3/b8-5-,9-6+,20-14-
InChIKeyZGCPGCROMYEYKZ-LEFFAQQNSA-N
MW326.40 g/mol
LogP3.62
Rot. Bonds6

About ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 90946778) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID90946778
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nameethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESC/C=C\C(\C=C\C)=N\c1cc(C(C)C(=O)OCC)n2nccc2n1
InChIInChI=1S/C18H22N4O2/c1-5-8-14(9-6-2)20-16-12-15(13(4)18(23)24-7-3)22-17(21-16)10-11-19-22/h5-6,8-13H,7H2,1-4H3/b8-5-,9-6+,20-14-
InChIKeyZGCPGCROMYEYKZ-LEFFAQQNSA-N
XLogP3.62
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 49813979
Ethyl 2-(2-bromo-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-2-[2-(3-fluoro-2,3-dihydropyridin-2-yl)pyrazol-3-yl]acetate
CID 70326177
Tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane
CID 177236156
Tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate
CID 177236157
Pyrazolo[1,5-a]pyrimidinylsuccinamic acid
CID 129780441
Ethyl 1-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 49761479
2-[7-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]acetic acid
CID 84728496
2-[7-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]propanoic acid
CID 84729514
ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate
CID 143228576
2,2-Difluoro-1-{pyrazolo[1,5-a]pyrimidin-2-yl}cyclopropane-1-carboxylic acid
CID 165965276
2,2-Difluoro-2-{pyrazolo[1,5-a]pyrimidin-2-yl}acetic acid
CID 165979712
Methyl 2-(2-amino[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)octanoate
CID 2768429

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 90946778) is ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is C/C=C\C(\C=C\C)=N\c1cc(C(C)C(=O)OCC)n2nccc2n1.
What is the InChIKey of ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is ZGCPGCROMYEYKZ-LEFFAQQNSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-5-8-14(9-6-2)20-16-12-15(13(4)18(23)24-7-3)22-17(21-16)10-11-19-22/h5-6,8-13H,7H2,1-4H3/b8-5-,9-6+,20-14-.
What are the key properties of ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 326.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 90946778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).