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

C19H21N5O2 — CID 21098512

IUPACN-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
SMILESO=[N+]([O-])c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C19H21N5O2/c25-24(26)18-5-1-3-14(9-18)12-23-8-2-4-17(13-23)21-16-6-7-19-15(10-16)11-20-22-19/h1,3,5-7,9-11,17,21H,2,4,8,12-13H2,(H,20,22)
InChIKeyZGCMTTQGRJYCEP-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.55
Rot. Bonds5

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

N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine (PubChem CID 21098512) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
PubChem CID21098512
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
SMILESO=[N+]([O-])c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C19H21N5O2/c25-24(26)18-5-1-3-14(9-18)12-23-8-2-4-17(13-23)21-16-6-7-19-15(10-16)11-20-22-19/h1,3,5-7,9-11,17,21H,2,4,8,12-13H2,(H,20,22)
InChIKeyZGCMTTQGRJYCEP-UHFFFAOYSA-N
XLogP3.55
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine?
The IUPAC name of N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine (CID 21098512) is N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine is O=[N+]([O-])c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine?
The InChIKey is ZGCMTTQGRJYCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c25-24(26)18-5-1-3-14(9-18)12-23-8-2-4-17(13-23)21-16-6-7-19-15(10-16)11-20-22-19/h1,3,5-7,9-11,17,21H,2,4,8,12-13H2,(H,20,22).
What are the key properties of N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine?
N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine has a molecular weight of 351.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine is sourced from PubChem (CID 21098512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).