(3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine

C10H16FN5O2 — CID 129411738

IUPAC(3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
SMILESCn1ncc([N+](=O)[O-])c1N1CCC[C@H](N)[C@H](F)C1
InChIInChI=1S/C10H16FN5O2/c1-14-10(9(5-13-14)16(17)18)15-4-2-3-8(12)7(11)6-15/h5,7-8H,2-4,6,12H2,1H3/t7-,8+/m1/s1
InChIKeyITODKGMPWUTPFP-SFYZADRCSA-N
MW257.27 g/mol
LogP0.59
Rot. Bonds2

About (3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine

(3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine (PubChem CID 129411738) has the molecular formula C10H16FN5O2 and a molecular weight of 257.27 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
PubChem CID129411738
Molecular FormulaC10H16FN5O2
Molecular Weight257.27 g/mol
Exact Mass257.13
IUPAC Name(3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
SMILESCn1ncc([N+](=O)[O-])c1N1CCC[C@H](N)[C@H](F)C1
InChIInChI=1S/C10H16FN5O2/c1-14-10(9(5-13-14)16(17)18)15-4-2-3-8(12)7(11)6-15/h5,7-8H,2-4,6,12H2,1H3/t7-,8+/m1/s1
InChIKeyITODKGMPWUTPFP-SFYZADRCSA-N
XLogP0.59
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
CID 129411121
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate
CID 86679976
4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86679984
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456974
2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 174732709
2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 86713001
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 142770505
(6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol
CID 125499086

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The IUPAC name of (3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine (CID 129411738) is (3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine.
What is the SMILES notation for (3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The canonical SMILES for (3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine is Cn1ncc([N+](=O)[O-])c1N1CCC[C@H](N)[C@H](F)C1.
What is the InChIKey of (3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
The InChIKey is ITODKGMPWUTPFP-SFYZADRCSA-N. The full InChI is InChI=1S/C10H16FN5O2/c1-14-10(9(5-13-14)16(17)18)15-4-2-3-8(12)7(11)6-15/h5,7-8H,2-4,6,12H2,1H3/t7-,8+/m1/s1.
What are the key properties of (3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine?
(3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine has a molecular weight of 257.27 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine is sourced from PubChem (CID 129411738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).