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

C18H19N5O2 — CID 21098514

IUPACN-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
SMILESO=[N+]([O-])c1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C18H19N5O2/c24-23(25)17-3-1-2-13(8-17)11-22-7-6-16(12-22)20-15-4-5-18-14(9-15)10-19-21-18/h1-5,8-10,16,20H,6-7,11-12H2,(H,19,21)
InChIKeyKPFSJUNLDSFFIV-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.16
Rot. Bonds5

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

N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine (PubChem CID 21098514) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
PubChem CID21098514
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC NameN-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
SMILESO=[N+]([O-])c1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C18H19N5O2/c24-23(25)17-3-1-2-13(8-17)11-22-7-6-16(12-22)20-15-4-5-18-14(9-15)10-19-21-18/h1-5,8-10,16,20H,6-7,11-12H2,(H,19,21)
InChIKeyKPFSJUNLDSFFIV-UHFFFAOYSA-N
XLogP3.16
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.16
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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Related Compounds

5-(2-phenethylpiperazin-1-yl)-1H-indazole
CID 49798218
N-hydroxy-N',N'-bis[2-(1H-indazol-5-ylamino)-2-oxoethyl]heptanediamide
CID 11318367
N-(1-benzylpiperidin-4-yl)-1H-indazol-5-amine
CID 9836178
N-(1-benzylpiperidin-3-yl)-1H-indazol-5-amine
CID 9857714
N-(1-(4-fluorobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 9858433
N-(1H-5-Indazolyl)-N-(4-piperidyl)amine
CID 9899273
N-(1-benzylpyrrolidin-3-yl)-1H-indazol-5-amine
CID 9900683
N-(1-(3,4-difluorobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 9967878
N-3-pyrrolidinyl-1H-indazol-5-amine
CID 17838141
N-(1-isobutylpiperidin-3-yl)-1H-indazol-5-amine
CID 17838157
N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine
CID 17838205
N-(1-Ethyl-4-piperidyl)-N-(1H-5-indazolyl)-amine
CID 17838238

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
The IUPAC name of N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine (CID 21098514) is N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine is O=[N+]([O-])c1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
The InChIKey is KPFSJUNLDSFFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c24-23(25)17-3-1-2-13(8-17)11-22-7-6-16(12-22)20-15-4-5-18-14(9-15)10-19-21-18/h1-5,8-10,16,20H,6-7,11-12H2,(H,19,21).
What are the key properties of N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine has a molecular weight of 337.38 g/mol, XLogP of 3.16, 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]pyrrolidin-3-yl]-1H-indazol-5-amine is sourced from PubChem (CID 21098514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).