methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide

C15H22F3N5O3 — CID 89480428

IUPACmethylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide
SMILESCC1CC1.O=C(NC1CCCN(c2[nH]ncc2[N+](=O)[O-])CC1)C(F)(F)F
InChIInChI=1S/C11H14F3N5O3.C4H8/c12-11(13,14)10(20)16-7-2-1-4-18(5-3-7)9-8(19(21)22)6-15-17-9;1-4-2-3-4/h6-7H,1-5H2,(H,15,17)(H,16,20);4H,2-3H2,1H3
InChIKeyNZDYSZWEHWMNKX-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.77
Rot. Bonds3

About methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide

methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide (PubChem CID 89480428) has the molecular formula C15H22F3N5O3 and a molecular weight of 377.37 g/mol. Its IUPAC name is methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide.

Molecular Properties

Compound Namemethylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide
PubChem CID89480428
Molecular FormulaC15H22F3N5O3
Molecular Weight377.37 g/mol
Exact Mass377.17
IUPAC Namemethylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide
SMILESCC1CC1.O=C(NC1CCCN(c2[nH]ncc2[N+](=O)[O-])CC1)C(F)(F)F
InChIInChI=1S/C11H14F3N5O3.C4H8/c12-11(13,14)10(20)16-7-2-1-4-18(5-3-7)9-8(19(21)22)6-15-17-9;1-4-2-3-4/h6-7H,1-5H2,(H,15,17)(H,16,20);4H,2-3H2,1H3
InChIKeyNZDYSZWEHWMNKX-UHFFFAOYSA-N
XLogP2.77
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.77
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

4-nitro-5-pyrrolidin-1-yl-1H-pyrazole
CID 134452939
[4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid
CID 123931016
6-(3-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438369
3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464874
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 86713001
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354781
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306
4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
CID 88546058

Frequently Asked Questions

What is the IUPAC name of methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide?
The IUPAC name of methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide (CID 89480428) is methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide.
What is the SMILES notation for methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide?
The canonical SMILES for methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide is CC1CC1.O=C(NC1CCCN(c2[nH]ncc2[N+](=O)[O-])CC1)C(F)(F)F.
What is the InChIKey of methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide?
The InChIKey is NZDYSZWEHWMNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O3.C4H8/c12-11(13,14)10(20)16-7-2-1-4-18(5-3-7)9-8(19(21)22)6-15-17-9;1-4-2-3-4/h6-7H,1-5H2,(H,15,17)(H,16,20);4H,2-3H2,1H3.
What are the key properties of methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide?
methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide has a molecular weight of 377.37 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclopropane;2,2,2-trifluoro-N-[1-(4-nitro-1H-pyrazol-5-yl)azepan-4-yl]acetamide is sourced from PubChem (CID 89480428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).