4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

C20H25N5O3 — CID 168921714

IUPAC4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESC/C=C\C(=C/C=C/CC)c1cc2nc(C[N+](=O)[O-])cc(N3CCOCC3)n2n1
InChIInChI=1S/C20H25N5O3/c1-3-5-6-8-16(7-4-2)18-14-19-21-17(15-24(26)27)13-20(25(19)22-18)23-9-11-28-12-10-23/h4-8,13-14H,3,9-12,15H2,1-2H3/b6-5+,7-4-,16-8+
InChIKeyHIFRLUOBDUHODU-ZLTBVZKBSA-N
MW383.45 g/mol
LogP3.27
Rot. Bonds7

About 4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (PubChem CID 168921714) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
PubChem CID168921714
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESC/C=C\C(=C/C=C/CC)c1cc2nc(C[N+](=O)[O-])cc(N3CCOCC3)n2n1
InChIInChI=1S/C20H25N5O3/c1-3-5-6-8-16(7-4-2)18-14-19-21-17(15-24(26)27)13-20(25(19)22-18)23-9-11-28-12-10-23/h4-8,13-14H,3,9-12,15H2,1-2H3/b6-5+,7-4-,16-8+
InChIKeyHIFRLUOBDUHODU-ZLTBVZKBSA-N
XLogP3.27
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (CID 168921714) is 4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is C/C=C\C(=C/C=C/CC)c1cc2nc(C[N+](=O)[O-])cc(N3CCOCC3)n2n1.
What is the InChIKey of 4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The InChIKey is HIFRLUOBDUHODU-ZLTBVZKBSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-5-6-8-16(7-4-2)18-14-19-21-17(15-24(26)27)13-20(25(19)22-18)23-9-11-28-12-10-23/h4-8,13-14H,3,9-12,15H2,1-2H3/b6-5+,7-4-,16-8+.
What are the key properties of 4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine has a molecular weight of 383.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(nitromethyl)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 168921714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).