1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile

C16H9N5 — CID 70653467

IUPAC1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc3ccc4cccnc4c3n2)c1
InChIInChI=1S/C16H9N5/c17-8-11-9-19-21(10-11)14-6-5-13-4-3-12-2-1-7-18-15(12)16(13)20-14/h1-7,9-10H
InChIKeyAYEOOLPEWBTNJP-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.84
Rot. Bonds1

About 1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile

1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile (PubChem CID 70653467) has the molecular formula C16H9N5 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile
PubChem CID70653467
Molecular FormulaC16H9N5
Molecular Weight271.28 g/mol
Exact Mass271.09
IUPAC Name1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc3ccc4cccnc4c3n2)c1
InChIInChI=1S/C16H9N5/c17-8-11-9-19-21(10-11)14-6-5-13-4-3-12-2-1-7-18-15(12)16(13)20-14/h1-7,9-10H
InChIKeyAYEOOLPEWBTNJP-UHFFFAOYSA-N
XLogP2.84
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2,4-triazol-1-yl)-1,10-phenanthroline
CID 91056975
2-(triazol-2-yl)-1,10-phenanthroline
CID 70653379
1-(3-methyl-2-pyridinyl)pyrazole-4-carbonitrile
CID 130500204
sodium;cobalt(3+);molybdenum;(oxygen(2-));tris(1,10-phenanthroline);trihydrate
CID 139178820
4-(1,10-phenanthrolin-2-ylamino)benzonitrile
CID 166633042
iridium(3+);1,10-phenanthroline
CID 175702049
osmium;tris(1,10-phenanthroline)
CID 14251798
1,10-phenanthroline;samarium
CID 174616745
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085

Frequently Asked Questions

What is the IUPAC name of 1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile (CID 70653467) is 1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile is N#Cc1cnn(-c2ccc3ccc4cccnc4c3n2)c1.
What is the InChIKey of 1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile?
The InChIKey is AYEOOLPEWBTNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5/c17-8-11-9-19-21(10-11)14-6-5-13-4-3-12-2-1-7-18-15(12)16(13)20-14/h1-7,9-10H.
What are the key properties of 1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile?
1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile has a molecular weight of 271.28 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 70653467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).