1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile

C18H18N4 — CID 67266662

IUPAC1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile
SMILESCNCCC(c1ccccc1)n1ncc2cc(C#N)ccc21
InChIInChI=1S/C18H18N4/c1-20-10-9-18(15-5-3-2-4-6-15)22-17-8-7-14(12-19)11-16(17)13-21-22/h2-8,11,13,18,20H,9-10H2,1H3
InChIKeyBWJHWMOFHZHITG-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.11
Rot. Bonds5

About 1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile

1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile (PubChem CID 67266662) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile.

Molecular Properties

Compound Name1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile
PubChem CID67266662
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile
SMILESCNCCC(c1ccccc1)n1ncc2cc(C#N)ccc21
InChIInChI=1S/C18H18N4/c1-20-10-9-18(15-5-3-2-4-6-15)22-17-8-7-14(12-19)11-16(17)13-21-22/h2-8,11,13,18,20H,9-10H2,1H3
InChIKeyBWJHWMOFHZHITG-UHFFFAOYSA-N
XLogP3.11
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile?
The IUPAC name of 1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile (CID 67266662) is 1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile.
What is the SMILES notation for 1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile?
The canonical SMILES for 1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile is CNCCC(c1ccccc1)n1ncc2cc(C#N)ccc21.
What is the InChIKey of 1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile?
The InChIKey is BWJHWMOFHZHITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4/c1-20-10-9-18(15-5-3-2-4-6-15)22-17-8-7-14(12-19)11-16(17)13-21-22/h2-8,11,13,18,20H,9-10H2,1H3.
What are the key properties of 1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile?
1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile has a molecular weight of 290.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)-1-phenylpropyl]indazole-5-carbonitrile is sourced from PubChem (CID 67266662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).