trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol

C22H22N4O2 — CID 11545261

IUPACtrans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol
SMILESO/N=C1\CCc2cc(-c3cn([C@H]4CCC[C@@H]4O)nc3-c3ccncc3)ccc21
InChIInChI=1S/C22H22N4O2/c27-21-3-1-2-20(21)26-13-18(22(24-26)14-8-10-23-11-9-14)16-4-6-17-15(12-16)5-7-19(17)25-28/h4,6,8-13,20-21,27-28H,1-3,5,7H2/b25-19+/t20-,21-/m0/s1
InChIKeySTYRMQOOVKCOCM-XNGVZFRJSA-N
MW374.44 g/mol
LogP3.82
Rot. Bonds3

About trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol

trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol (PubChem CID 11545261) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol
PubChem CID11545261
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Nametrans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol
SMILESO/N=C1\CCc2cc(-c3cn([C@H]4CCC[C@@H]4O)nc3-c3ccncc3)ccc21
InChIInChI=1S/C22H22N4O2/c27-21-3-1-2-20(21)26-13-18(22(24-26)14-8-10-23-11-9-14)16-4-6-17-15(12-16)5-7-19(17)25-28/h4,6,8-13,20-21,27-28H,1-3,5,7H2/b25-19+/t20-,21-/m0/s1
InChIKeySTYRMQOOVKCOCM-XNGVZFRJSA-N
XLogP3.82
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol (CID 11545261) is trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol is O/N=C1\CCc2cc(-c3cn([C@H]4CCC[C@@H]4O)nc3-c3ccncc3)ccc21.
What is the InChIKey of trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol?
The InChIKey is STYRMQOOVKCOCM-XNGVZFRJSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-21-3-1-2-20(21)26-13-18(22(24-26)14-8-10-23-11-9-14)16-4-6-17-15(12-16)5-7-19(17)25-28/h4,6,8-13,20-21,27-28H,1-3,5,7H2/b25-19+/t20-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol?
trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol has a molecular weight of 374.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol is sourced from PubChem (CID 11545261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).