2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile

C15H13N3O — CID 82591020

IUPAC2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2ncc3c2CCCC3=O)cc1
InChIInChI=1S/C15H13N3O/c16-9-8-11-4-6-12(7-5-11)18-14-2-1-3-15(19)13(14)10-17-18/h4-7,10H,1-3,8H2
InChIKeyHHHATEBXSNYYNI-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.46
Rot. Bonds2

About 2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile

2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile (PubChem CID 82591020) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile
PubChem CID82591020
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2ncc3c2CCCC3=O)cc1
InChIInChI=1S/C15H13N3O/c16-9-8-11-4-6-12(7-5-11)18-14-2-1-3-15(19)13(14)10-17-18/h4-7,10H,1-3,8H2
InChIKeyHHHATEBXSNYYNI-UHFFFAOYSA-N
XLogP2.46
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile (CID 82591020) is 2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile is N#CCc1ccc(-n2ncc3c2CCCC3=O)cc1.
What is the InChIKey of 2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile?
The InChIKey is HHHATEBXSNYYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c16-9-8-11-4-6-12(7-5-11)18-14-2-1-3-15(19)13(14)10-17-18/h4-7,10H,1-3,8H2.
What are the key properties of 2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile?
2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 82591020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).