6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile

C16H13ClN4 — CID 129097903

IUPAC6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile
SMILESCC(N)c1cc(Cl)c2c(C#N)n[nH]c2c1-c1ccccc1
InChIInChI=1S/C16H13ClN4/c1-9(19)11-7-12(17)15-13(8-18)20-21-16(15)14(11)10-5-3-2-4-6-10/h2-7,9H,19H2,1H3,(H,20,21)
InChIKeyNQUHKKRRRVSVJJ-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.77
Rot. Bonds2

About 6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile

6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile (PubChem CID 129097903) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is 6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile.

Molecular Properties

Compound Name6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile
PubChem CID129097903
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC Name6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile
SMILESCC(N)c1cc(Cl)c2c(C#N)n[nH]c2c1-c1ccccc1
InChIInChI=1S/C16H13ClN4/c1-9(19)11-7-12(17)15-13(8-18)20-21-16(15)14(11)10-5-3-2-4-6-10/h2-7,9H,19H2,1H3,(H,20,21)
InChIKeyNQUHKKRRRVSVJJ-UHFFFAOYSA-N
XLogP3.77
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile?
The IUPAC name of 6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile (CID 129097903) is 6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile.
What is the SMILES notation for 6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile?
The canonical SMILES for 6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile is CC(N)c1cc(Cl)c2c(C#N)n[nH]c2c1-c1ccccc1.
What is the InChIKey of 6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile?
The InChIKey is NQUHKKRRRVSVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4/c1-9(19)11-7-12(17)15-13(8-18)20-21-16(15)14(11)10-5-3-2-4-6-10/h2-7,9H,19H2,1H3,(H,20,21).
What are the key properties of 6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile?
6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile has a molecular weight of 296.76 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminoethyl)-4-chloro-7-phenyl-1H-indazole-3-carbonitrile is sourced from PubChem (CID 129097903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).