4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine

C22H28FN5O — CID 89331595

IUPAC4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine
SMILESC=C/C=C(\C=C/N)c1c(NCCCN2CCOCC2)n[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C22H28FN5O/c1-2-4-17(9-10-24)20-21(18-5-7-19(23)8-6-18)26-27-22(20)25-11-3-12-28-13-15-29-16-14-28/h2,4-10H,1,3,11-16,24H2,(H2,25,26,27)/b10-9-,17-4+
InChIKeyZCUYGESJNUETSV-MKTOCWHVSA-N
MW397.50 g/mol
LogP3.39
Rot. Bonds9

About 4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine

4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine (PubChem CID 89331595) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine
PubChem CID89331595
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine
SMILESC=C/C=C(\C=C/N)c1c(NCCCN2CCOCC2)n[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C22H28FN5O/c1-2-4-17(9-10-24)20-21(18-5-7-19(23)8-6-18)26-27-22(20)25-11-3-12-28-13-15-29-16-14-28/h2,4-10H,1,3,11-16,24H2,(H2,25,26,27)/b10-9-,17-4+
InChIKeyZCUYGESJNUETSV-MKTOCWHVSA-N
XLogP3.39
TPSA79.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine?
The IUPAC name of 4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine (CID 89331595) is 4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine.
What is the SMILES notation for 4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine?
The canonical SMILES for 4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine is C=C/C=C(\C=C/N)c1c(NCCCN2CCOCC2)n[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine?
The InChIKey is ZCUYGESJNUETSV-MKTOCWHVSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-2-4-17(9-10-24)20-21(18-5-7-19(23)8-6-18)26-27-22(20)25-11-3-12-28-13-15-29-16-14-28/h2,4-10H,1,3,11-16,24H2,(H2,25,26,27)/b10-9-,17-4+.
What are the key properties of 4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine?
4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine has a molecular weight of 397.50 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 89331595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).