2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol

C18H22FN5O2 — CID 146238300

IUPAC2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol
SMILESN/C(=C\C=C(/N)OC1CCNCC1F)c1ccc(-n2cccn2)cc1O
InChIInChI=1S/C18H22FN5O2/c19-14-11-22-8-6-17(14)26-18(21)5-4-15(20)13-3-2-12(10-16(13)25)24-9-1-7-23-24/h1-5,7,9-10,14,17,22,25H,6,8,11,20-21H2/b15-4-,18-5+
InChIKeyVFVKUKCECBBAQP-RENOARRESA-N
MW359.41 g/mol
LogP1.39
Rot. Bonds5

About 2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol

2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol (PubChem CID 146238300) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol.

Molecular Properties

Compound Name2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol
PubChem CID146238300
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol
SMILESN/C(=C\C=C(/N)OC1CCNCC1F)c1ccc(-n2cccn2)cc1O
InChIInChI=1S/C18H22FN5O2/c19-14-11-22-8-6-17(14)26-18(21)5-4-15(20)13-3-2-12(10-16(13)25)24-9-1-7-23-24/h1-5,7,9-10,14,17,22,25H,6,8,11,20-21H2/b15-4-,18-5+
InChIKeyVFVKUKCECBBAQP-RENOARRESA-N
XLogP1.39
TPSA111.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol?
The IUPAC name of 2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol (CID 146238300) is 2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol.
What is the SMILES notation for 2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol?
The canonical SMILES for 2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol is N/C(=C\C=C(/N)OC1CCNCC1F)c1ccc(-n2cccn2)cc1O.
What is the InChIKey of 2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol?
The InChIKey is VFVKUKCECBBAQP-RENOARRESA-N. The full InChI is InChI=1S/C18H22FN5O2/c19-14-11-22-8-6-17(14)26-18(21)5-4-15(20)13-3-2-12(10-16(13)25)24-9-1-7-23-24/h1-5,7,9-10,14,17,22,25H,6,8,11,20-21H2/b15-4-,18-5+.
What are the key properties of 2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol?
2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol has a molecular weight of 359.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3E)-1,4-diamino-4-(3-fluoropiperidin-4-yl)oxybuta-1,3-dienyl]-5-pyrazol-1-ylphenol is sourced from PubChem (CID 146238300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).