(1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile

C24H22N4O2 — CID 163621658

IUPAC(1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
SMILESN#CN1C[C@H]2CC[C@@]2(CC(=O)c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)C1
InChIInChI=1S/C24H22N4O2/c25-16-28-14-17-10-11-24(17,15-28)13-22(29)21-12-20(26-27-21)19-8-4-5-9-23(19)30-18-6-2-1-3-7-18/h1-9,12,17H,10-11,13-15H2,(H,26,27)/t17-,24-/m1/s1
InChIKeyHOPWPHNFJLNMBC-MZNJEOGPSA-N
MW398.47 g/mol
LogP4.63
Rot. Bonds6

About (1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile

(1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile (PubChem CID 163621658) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
PubChem CID163621658
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name(1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
SMILESN#CN1C[C@H]2CC[C@@]2(CC(=O)c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)C1
InChIInChI=1S/C24H22N4O2/c25-16-28-14-17-10-11-24(17,15-28)13-22(29)21-12-20(26-27-21)19-8-4-5-9-23(19)30-18-6-2-1-3-7-18/h1-9,12,17H,10-11,13-15H2,(H,26,27)/t17-,24-/m1/s1
InChIKeyHOPWPHNFJLNMBC-MZNJEOGPSA-N
XLogP4.63
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile?
The IUPAC name of (1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile (CID 163621658) is (1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile.
What is the SMILES notation for (1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile?
The canonical SMILES for (1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile is N#CN1C[C@H]2CC[C@@]2(CC(=O)c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)C1.
What is the InChIKey of (1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile?
The InChIKey is HOPWPHNFJLNMBC-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H22N4O2/c25-16-28-14-17-10-11-24(17,15-28)13-22(29)21-12-20(26-27-21)19-8-4-5-9-23(19)30-18-6-2-1-3-7-18/h1-9,12,17H,10-11,13-15H2,(H,26,27)/t17-,24-/m1/s1.
What are the key properties of (1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile?
(1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile has a molecular weight of 398.47 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-[2-oxo-2-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]ethyl]-3-azabicyclo[3.2.0]heptane-3-carbonitrile is sourced from PubChem (CID 163621658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).