(1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile

C23H21N5O2 — CID 146463140

IUPAC(1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile
SMILESN#CN1C[C@H]2C[C@@H]1CCN2C(=O)c1cc(-c2ccccc2Oc2ccccc2)n[nH]1
InChIInChI=1S/C23H21N5O2/c24-15-27-14-17-12-16(27)10-11-28(17)23(29)21-13-20(25-26-21)19-8-4-5-9-22(19)30-18-6-2-1-3-7-18/h1-9,13,16-17H,10-12,14H2,(H,25,26)/t16-,17+/m0/s1
InChIKeyPMTCGWBSBBSCSF-DLBZAZTESA-N
MW399.45 g/mol
LogP3.64
Rot. Bonds4

About (1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile

(1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile (PubChem CID 146463140) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile.

Molecular Properties

Compound Name(1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile
PubChem CID146463140
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name(1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile
SMILESN#CN1C[C@H]2C[C@@H]1CCN2C(=O)c1cc(-c2ccccc2Oc2ccccc2)n[nH]1
InChIInChI=1S/C23H21N5O2/c24-15-27-14-17-12-16(27)10-11-28(17)23(29)21-13-20(25-26-21)19-8-4-5-9-22(19)30-18-6-2-1-3-7-18/h1-9,13,16-17H,10-12,14H2,(H,25,26)/t16-,17+/m0/s1
InChIKeyPMTCGWBSBBSCSF-DLBZAZTESA-N
XLogP3.64
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.64
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 (1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile?
The IUPAC name of (1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile (CID 146463140) is (1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile.
What is the SMILES notation for (1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile?
The canonical SMILES for (1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile is N#CN1C[C@H]2C[C@@H]1CCN2C(=O)c1cc(-c2ccccc2Oc2ccccc2)n[nH]1.
What is the InChIKey of (1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile?
The InChIKey is PMTCGWBSBBSCSF-DLBZAZTESA-N. The full InChI is InChI=1S/C23H21N5O2/c24-15-27-14-17-12-16(27)10-11-28(17)23(29)21-13-20(25-26-21)19-8-4-5-9-22(19)30-18-6-2-1-3-7-18/h1-9,13,16-17H,10-12,14H2,(H,25,26)/t16-,17+/m0/s1.
What are the key properties of (1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile?
(1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile has a molecular weight of 399.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-[3-(2-phenoxyphenyl)-1H-pyrazole-5-carbonyl]-2,6-diazabicyclo[3.2.1]octane-6-carbonitrile is sourced from PubChem (CID 146463140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).