methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate

C23H16N2O2 — CID 134820764

IUPACmethyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate
SMILESCOC(=O)n1nc2c3ccccc3c3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C23H16N2O2/c1-27-23(26)25-22(15-9-3-2-4-10-15)20-18-13-7-5-11-16(18)17-12-6-8-14-19(17)21(20)24-25/h2-14H,1H3
InChIKeyLWJJFSUHOURHSB-UHFFFAOYSA-N
MW352.39 g/mol
LogP5.62
Rot. Bonds1

About methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate

methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate (PubChem CID 134820764) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate
PubChem CID134820764
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Namemethyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate
SMILESCOC(=O)n1nc2c3ccccc3c3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C23H16N2O2/c1-27-23(26)25-22(15-9-3-2-4-10-15)20-18-13-7-5-11-16(18)17-12-6-8-14-19(17)21(20)24-25/h2-14H,1H3
InChIKeyLWJJFSUHOURHSB-UHFFFAOYSA-N
XLogP5.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate?
The IUPAC name of methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate (CID 134820764) is methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate.
What is the SMILES notation for methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate?
The canonical SMILES for methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate is COC(=O)n1nc2c3ccccc3c3ccccc3c2c1-c1ccccc1.
What is the InChIKey of methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate?
The InChIKey is LWJJFSUHOURHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c1-27-23(26)25-22(15-9-3-2-4-10-15)20-18-13-7-5-11-16(18)17-12-6-8-14-19(17)21(20)24-25/h2-14H,1H3.
What are the key properties of methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate?
methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylphenanthro[9,10-c]pyrazole-2-carboxylate is sourced from PubChem (CID 134820764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).