cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol

C23H24N4O2 — CID 44587047

IUPACcis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol
SMILESO/N=C1\CCc2cc(-c3cn([C@@H]4CCC[C@H](O)C4)nc3-c3ccncc3)ccc21
InChIInChI=1S/C23H24N4O2/c28-19-3-1-2-18(13-19)27-14-21(23(25-27)15-8-10-24-11-9-15)17-4-6-20-16(12-17)5-7-22(20)26-29/h4,6,8-12,14,18-19,28-29H,1-3,5,7,13H2/b26-22+/t18-,19+/m1/s1
InChIKeyJIGTUWSTWHIQQU-LFADMSOISA-N
MW388.47 g/mol
LogP4.21
Rot. Bonds3

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

cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol (PubChem CID 44587047) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol
PubChem CID44587047
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Namecis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol
SMILESO/N=C1\CCc2cc(-c3cn([C@@H]4CCC[C@H](O)C4)nc3-c3ccncc3)ccc21
InChIInChI=1S/C23H24N4O2/c28-19-3-1-2-18(13-19)27-14-21(23(25-27)15-8-10-24-11-9-15)17-4-6-20-16(12-17)5-7-22(20)26-29/h4,6,8-12,14,18-19,28-29H,1-3,5,7,13H2/b26-22+/t18-,19+/m1/s1
InChIKeyJIGTUWSTWHIQQU-LFADMSOISA-N
XLogP4.21
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.21
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 cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol (CID 44587047) is cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol is O/N=C1\CCc2cc(-c3cn([C@@H]4CCC[C@H](O)C4)nc3-c3ccncc3)ccc21.
What is the InChIKey of cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is JIGTUWSTWHIQQU-LFADMSOISA-N. The full InChI is InChI=1S/C23H24N4O2/c28-19-3-1-2-18(13-19)27-14-21(23(25-27)15-8-10-24-11-9-15)17-4-6-20-16(12-17)5-7-22(20)26-29/h4,6,8-12,14,18-19,28-29H,1-3,5,7,13H2/b26-22+/t18-,19+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol?
cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 388.47 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 44587047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).