N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine

C21H22N4 — CID 44599558

IUPACN-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
SMILESC#Cc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C21H22N4/c1-2-16-5-3-6-17(11-16)14-25-10-4-7-20(15-25)23-19-8-9-21-18(12-19)13-22-24-21/h1,3,5-6,8-9,11-13,20,23H,4,7,10,14-15H2,(H,22,24)/t20-/m1/s1
InChIKeyISVDVUHFFNAXRM-HXUWFJFHSA-N
MW330.44 g/mol
LogP3.62
Rot. Bonds4

About N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine

N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine (PubChem CID 44599558) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
PubChem CID44599558
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC NameN-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
SMILESC#Cc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C21H22N4/c1-2-16-5-3-6-17(11-16)14-25-10-4-7-20(15-25)23-19-8-9-21-18(12-19)13-22-24-21/h1,3,5-6,8-9,11-13,20,23H,4,7,10,14-15H2,(H,22,24)/t20-/m1/s1
InChIKeyISVDVUHFFNAXRM-HXUWFJFHSA-N
XLogP3.62
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine?
The IUPAC name of N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine (CID 44599558) is N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine is C#Cc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine?
The InChIKey is ISVDVUHFFNAXRM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22N4/c1-2-16-5-3-6-17(11-16)14-25-10-4-7-20(15-25)23-19-8-9-21-18(12-19)13-22-24-21/h1,3,5-6,8-9,11-13,20,23H,4,7,10,14-15H2,(H,22,24)/t20-/m1/s1.
What are the key properties of N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine?
N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine has a molecular weight of 330.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine is sourced from PubChem (CID 44599558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).