[2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium

C14H16F2N4O — CID 140961408

IUPAC[2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium
SMILESNc1ccc(-c2cnn(CC3CC(F)(F)C3)c2)cc1[NH2+][O-]
InChIInChI=1S/C14H16F2N4O/c15-14(16)4-9(5-14)7-20-8-11(6-18-20)10-1-2-12(17)13(3-10)19-21/h1-3,6,8-9H,4-5,7,17,19H2
InChIKeyGQVJERBMYHLFNK-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.87
Rot. Bonds4

About [2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium

[2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium (PubChem CID 140961408) has the molecular formula C14H16F2N4O and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium.

Molecular Properties

Compound Name[2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium
PubChem CID140961408
Molecular FormulaC14H16F2N4O
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name[2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium
SMILESNc1ccc(-c2cnn(CC3CC(F)(F)C3)c2)cc1[NH2+][O-]
InChIInChI=1S/C14H16F2N4O/c15-14(16)4-9(5-14)7-20-8-11(6-18-20)10-1-2-12(17)13(3-10)19-21/h1-3,6,8-9H,4-5,7,17,19H2
InChIKeyGQVJERBMYHLFNK-UHFFFAOYSA-N
XLogP1.87
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium?
The IUPAC name of [2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium (CID 140961408) is [2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium.
What is the SMILES notation for [2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium?
The canonical SMILES for [2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium is Nc1ccc(-c2cnn(CC3CC(F)(F)C3)c2)cc1[NH2+][O-].
What is the InChIKey of [2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium?
The InChIKey is GQVJERBMYHLFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O/c15-14(16)4-9(5-14)7-20-8-11(6-18-20)10-1-2-12(17)13(3-10)19-21/h1-3,6,8-9H,4-5,7,17,19H2.
What are the key properties of [2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium?
[2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium has a molecular weight of 294.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]phenyl]-oxidoazanium is sourced from PubChem (CID 140961408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).