2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine

C14H17N5O2 — CID 133341964

IUPAC2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine
SMILESCn1cc(CC2CCN(c3ccc([N+](=O)[O-])cn3)C2)cn1
InChIInChI=1S/C14H17N5O2/c1-17-9-12(7-16-17)6-11-4-5-18(10-11)14-3-2-13(8-15-14)19(20)21/h2-3,7-9,11H,4-6,10H2,1H3
InChIKeyGODGBGGZAUEGHC-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.79
Rot. Bonds4

About 2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine

2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine (PubChem CID 133341964) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine
PubChem CID133341964
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine
SMILESCn1cc(CC2CCN(c3ccc([N+](=O)[O-])cn3)C2)cn1
InChIInChI=1S/C14H17N5O2/c1-17-9-12(7-16-17)6-11-4-5-18(10-11)14-3-2-13(8-15-14)19(20)21/h2-3,7-9,11H,4-6,10H2,1H3
InChIKeyGODGBGGZAUEGHC-UHFFFAOYSA-N
XLogP1.79
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine?
The IUPAC name of 2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine (CID 133341964) is 2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine.
What is the SMILES notation for 2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine?
The canonical SMILES for 2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine is Cn1cc(CC2CCN(c3ccc([N+](=O)[O-])cn3)C2)cn1.
What is the InChIKey of 2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine?
The InChIKey is GODGBGGZAUEGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-17-9-12(7-16-17)6-11-4-5-18(10-11)14-3-2-13(8-15-14)19(20)21/h2-3,7-9,11H,4-6,10H2,1H3.
What are the key properties of 2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine?
2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine has a molecular weight of 287.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine is sourced from PubChem (CID 133341964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).