N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine

C11H18N4O2 — CID 121419975

IUPACN-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine
SMILESCNC1CCCCC(n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H18N4O2/c1-12-9-4-2-3-5-10(6-9)14-8-11(7-13-14)15(16)17/h7-10,12H,2-6H2,1H3
InChIKeyKZVKHQNEOCVKBX-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.88
Rot. Bonds3

About N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine

N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine (PubChem CID 121419975) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine
PubChem CID121419975
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC NameN-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine
SMILESCNC1CCCCC(n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H18N4O2/c1-12-9-4-2-3-5-10(6-9)14-8-11(7-13-14)15(16)17/h7-10,12H,2-6H2,1H3
InChIKeyKZVKHQNEOCVKBX-UHFFFAOYSA-N
XLogP1.88
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

1-(cyclopropylmethyl)-4-(4-nitropyrazol-1-yl)piperidine
CID 155280191
N-methyl-3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentan-1-amine
CID 79643708
2-methyl-1-[3-(4-nitropyrazol-1-yl)azetidin-1-yl]propan-2-ol
CID 142395517
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
(2R,6R)-1-benzyl-2,6-dimethyl-4-(4-nitropyrazol-1-yl)piperidine
CID 165161671
N-methyl-1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-amine
CID 62545492
4-(4-nitropyrazol-1-yl)-1-(2,3,3-trifluoropropyl)piperidine
CID 175357938
(2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine
CID 118280676
(3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 162748013
butyl (2S,4S)-2-methyl-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171820880
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine
CID 169173154

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine?
The IUPAC name of N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine (CID 121419975) is N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine.
What is the SMILES notation for N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine?
The canonical SMILES for N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine is CNC1CCCCC(n2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine?
The InChIKey is KZVKHQNEOCVKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-12-9-4-2-3-5-10(6-9)14-8-11(7-13-14)15(16)17/h7-10,12H,2-6H2,1H3.
What are the key properties of N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine?
N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine has a molecular weight of 238.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-nitropyrazol-1-yl)cycloheptan-1-amine is sourced from PubChem (CID 121419975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).