[1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

C27H33N5O — CID 146597677

IUPAC[1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(Cc2ccccc2)c2c1CC(NCCc1ccncc1)CC2)N1CCCCC1
InChIInChI=1S/C27H33N5O/c33-27(31-17-5-2-6-18-31)26-24-19-23(29-16-13-21-11-14-28-15-12-21)9-10-25(24)32(30-26)20-22-7-3-1-4-8-22/h1,3-4,7-8,11-12,14-15,23,29H,2,5-6,9-10,13,16-20H2
InChIKeyZPJMFCCFWVLJLQ-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.64
Rot. Bonds7

About [1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

[1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 146597677) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is [1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID146597677
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name[1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(Cc2ccccc2)c2c1CC(NCCc1ccncc1)CC2)N1CCCCC1
InChIInChI=1S/C27H33N5O/c33-27(31-17-5-2-6-18-31)26-24-19-23(29-16-13-21-11-14-28-15-12-21)9-10-25(24)32(30-26)20-22-7-3-1-4-8-22/h1,3-4,7-8,11-12,14-15,23,29H,2,5-6,9-10,13,16-20H2
InChIKeyZPJMFCCFWVLJLQ-UHFFFAOYSA-N
XLogP3.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 146597677) is [1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is O=C(c1nn(Cc2ccccc2)c2c1CC(NCCc1ccncc1)CC2)N1CCCCC1.
What is the InChIKey of [1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is ZPJMFCCFWVLJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c33-27(31-17-5-2-6-18-31)26-24-19-23(29-16-13-21-11-14-28-15-12-21)9-10-25(24)32(30-26)20-22-7-3-1-4-8-22/h1,3-4,7-8,11-12,14-15,23,29H,2,5-6,9-10,13,16-20H2.
What are the key properties of [1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 443.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 146597677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).