(Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol

C25H27N5O2 — CID 135265563

IUPAC(Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol
SMILESCC/C=C(\O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4cn[nH]c4)[nH]3)cn2)cc1
InChIInChI=1S/C25H27N5O2/c1-4-5-23(31)25(2,3)16-32-20-9-6-17(7-10-20)21-11-8-18(12-26-21)24-27-15-22(30-24)19-13-28-29-14-19/h5-15,31H,4,16H2,1-3H3,(H,27,30)(H,28,29)/b23-5-
InChIKeyHEBLKYYGEOKNKB-FPQMYIDKSA-N
MW429.52 g/mol
LogP5.79
Rot. Bonds8

About (Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol

(Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol (PubChem CID 135265563) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol.

Molecular Properties

Compound Name(Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol
PubChem CID135265563
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol
SMILESCC/C=C(\O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4cn[nH]c4)[nH]3)cn2)cc1
InChIInChI=1S/C25H27N5O2/c1-4-5-23(31)25(2,3)16-32-20-9-6-17(7-10-20)21-11-8-18(12-26-21)24-27-15-22(30-24)19-13-28-29-14-19/h5-15,31H,4,16H2,1-3H3,(H,27,30)(H,28,29)/b23-5-
InChIKeyHEBLKYYGEOKNKB-FPQMYIDKSA-N
XLogP5.79
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?
The IUPAC name of (Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol (CID 135265563) is (Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol.
What is the SMILES notation for (Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?
The canonical SMILES for (Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol is CC/C=C(\O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(-c4cn[nH]c4)[nH]3)cn2)cc1.
What is the InChIKey of (Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?
The InChIKey is HEBLKYYGEOKNKB-FPQMYIDKSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-4-5-23(31)25(2,3)16-32-20-9-6-17(7-10-20)21-11-8-18(12-26-21)24-27-15-22(30-24)19-13-28-29-14-19/h5-15,31H,4,16H2,1-3H3,(H,27,30)(H,28,29)/b23-5-.
What are the key properties of (Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol?
(Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol has a molecular weight of 429.52 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol is sourced from PubChem (CID 135265563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).