N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine

C14H17N5O3 — CID 126823574

IUPACN-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine
SMILESCn1cc(C2CC(Nc3ncccc3[N+](=O)[O-])CCO2)cn1
InChIInChI=1S/C14H17N5O3/c1-18-9-10(8-16-18)13-7-11(4-6-22-13)17-14-12(19(20)21)3-2-5-15-14/h2-3,5,8-9,11,13H,4,6-7H2,1H3,(H,15,17)
InChIKeyONCXTJJTOVQOSP-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.06
Rot. Bonds4

About N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine

N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine (PubChem CID 126823574) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine
PubChem CID126823574
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC NameN-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine
SMILESCn1cc(C2CC(Nc3ncccc3[N+](=O)[O-])CCO2)cn1
InChIInChI=1S/C14H17N5O3/c1-18-9-10(8-16-18)13-7-11(4-6-22-13)17-14-12(19(20)21)3-2-5-15-14/h2-3,5,8-9,11,13H,4,6-7H2,1H3,(H,15,17)
InChIKeyONCXTJJTOVQOSP-UHFFFAOYSA-N
XLogP2.06
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine
CID 154763477
N-cyclopropyl-3-nitropyridin-2-amine;hydrochloride
CID 133059151
6-bromo-N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]quinazolin-4-amine
CID 167967292
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-nitropyridin-2-amine
CID 133347869
4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591412
3-nitro-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine;hydrochloride
CID 71635600
N-(2-methylcyclopropyl)-3-nitropyridin-2-amine
CID 62396767
N-(1-methylsulfonylpiperidin-4-yl)-3-nitropyridin-2-amine
CID 18288213
3-nitro-N-[(3S)-piperidin-3-yl]pyridin-2-amine;hydrochloride
CID 71635602
N-[1-(2-fluoroethyl)piperidin-3-yl]-3-nitropyridin-2-amine
CID 126821677
2,3-dimethyl-N-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]benzamide
CID 125419795
N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine
CID 133474059

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine (CID 126823574) is N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine is Cn1cc(C2CC(Nc3ncccc3[N+](=O)[O-])CCO2)cn1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine?
The InChIKey is ONCXTJJTOVQOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-18-9-10(8-16-18)13-7-11(4-6-22-13)17-14-12(19(20)21)3-2-5-15-14/h2-3,5,8-9,11,13H,4,6-7H2,1H3,(H,15,17).
What are the key properties of N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine?
N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine has a molecular weight of 303.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)oxan-4-yl]-3-nitropyridin-2-amine is sourced from PubChem (CID 126823574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).