(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide

C22H21F2N9O — CID 130329199

IUPAC(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide
SMILES[N-]=[N+]=NCn1cc(-c2c(F)cncc2/C=C/C(=O)N(N)c2ccc(CN3CC(F)C3)cc2)cn1
InChIInChI=1S/C22H21F2N9O/c23-18-12-31(13-18)10-15-1-4-19(5-2-15)33(26)21(34)6-3-16-7-27-9-20(24)22(16)17-8-29-32(11-17)14-28-30-25/h1-9,11,18H,10,12-14,26H2/b6-3+
InChIKeyYNEKYUGVGKUQAE-ZZXKWVIFSA-N
MW465.47 g/mol
LogP3.43
Rot. Bonds8

About (E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide

(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide (PubChem CID 130329199) has the molecular formula C22H21F2N9O and a molecular weight of 465.47 g/mol. Its IUPAC name is (E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide
PubChem CID130329199
Molecular FormulaC22H21F2N9O
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide
SMILES[N-]=[N+]=NCn1cc(-c2c(F)cncc2/C=C/C(=O)N(N)c2ccc(CN3CC(F)C3)cc2)cn1
InChIInChI=1S/C22H21F2N9O/c23-18-12-31(13-18)10-15-1-4-19(5-2-15)33(26)21(34)6-3-16-7-27-9-20(24)22(16)17-8-29-32(11-17)14-28-30-25/h1-9,11,18H,10,12-14,26H2/b6-3+
InChIKeyYNEKYUGVGKUQAE-ZZXKWVIFSA-N
XLogP3.43
TPSA129.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide (CID 130329199) is (E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide is [N-]=[N+]=NCn1cc(-c2c(F)cncc2/C=C/C(=O)N(N)c2ccc(CN3CC(F)C3)cc2)cn1.
What is the InChIKey of (E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide?
The InChIKey is YNEKYUGVGKUQAE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H21F2N9O/c23-18-12-31(13-18)10-15-1-4-19(5-2-15)33(26)21(34)6-3-16-7-27-9-20(24)22(16)17-8-29-32(11-17)14-28-30-25/h1-9,11,18H,10,12-14,26H2/b6-3+.
What are the key properties of (E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide?
(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide has a molecular weight of 465.47 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide is sourced from PubChem (CID 130329199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).