(5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone

C14H18N4O — CID 54944846

IUPAC(5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone
SMILESNc1ccc2[nH]nc(C(=O)N3CCCCCC3)c2c1
InChIInChI=1S/C14H18N4O/c15-10-5-6-12-11(9-10)13(17-16-12)14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,15H2,(H,16,17)
InChIKeyZFXAVFRDTIWDNF-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.16
Rot. Bonds1

About (5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone

(5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone (PubChem CID 54944846) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is (5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone
PubChem CID54944846
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name(5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone
SMILESNc1ccc2[nH]nc(C(=O)N3CCCCCC3)c2c1
InChIInChI=1S/C14H18N4O/c15-10-5-6-12-11(9-10)13(17-16-12)14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,15H2,(H,16,17)
InChIKeyZFXAVFRDTIWDNF-UHFFFAOYSA-N
XLogP2.16
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-1H-indazol-3-yl)-piperidin-1-ylmethanone
CID 54944980
(5-amino-1H-indazol-3-yl)-pyrrolidin-1-ylmethanone
CID 54944522
(5-amino-1H-indazol-3-yl)-morpholin-4-ylmethanone
CID 54944614
1-(5-amino-1H-indazole-3-carbonyl)piperidine-2-carboxamide
CID 61107580
(5-amino-1H-indazol-3-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604993
(5-amino-1H-indazol-3-yl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 60905359
(5-amino-1H-indazol-3-yl)-(2-ethylpiperidin-1-yl)methanone
CID 60905246
(7-aminoisoquinolin-1-yl)-piperidin-1-ylmethanone
CID 82571688
(5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone
CID 119416903
(3S)-1-(5-methyl-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
CID 124698920
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
cyclohexyl 5-amino-1H-indazole-3-carboxylate
CID 61310618

Frequently Asked Questions

What is the IUPAC name of (5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone?
The IUPAC name of (5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone (CID 54944846) is (5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone.
What is the SMILES notation for (5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone?
The canonical SMILES for (5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone is Nc1ccc2[nH]nc(C(=O)N3CCCCCC3)c2c1.
What is the InChIKey of (5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone?
The InChIKey is ZFXAVFRDTIWDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c15-10-5-6-12-11(9-10)13(17-16-12)14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,15H2,(H,16,17).
What are the key properties of (5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone?
(5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone has a molecular weight of 258.32 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1H-indazol-3-yl)-(azepan-1-yl)methanone is sourced from PubChem (CID 54944846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).