1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine

C9H8ClN5O2 — CID 3263975

IUPAC1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine
SMILESCNc1c([N+](=O)[O-])cnn1-c1cccc(Cl)n1
InChIInChI=1S/C9H8ClN5O2/c1-11-9-6(15(16)17)5-12-14(9)8-4-2-3-7(10)13-8/h2-5,11H,1H3
InChIKeyCJTYMHMQSDGJGD-UHFFFAOYSA-N
MW253.65 g/mol
LogP1.87
Rot. Bonds3

About 1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine

1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine (PubChem CID 3263975) has the molecular formula C9H8ClN5O2 and a molecular weight of 253.65 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine
PubChem CID3263975
Molecular FormulaC9H8ClN5O2
Molecular Weight253.65 g/mol
Exact Mass253.04
IUPAC Name1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine
SMILESCNc1c([N+](=O)[O-])cnn1-c1cccc(Cl)n1
InChIInChI=1S/C9H8ClN5O2/c1-11-9-6(15(16)17)5-12-14(9)8-4-2-3-7(10)13-8/h2-5,11H,1H3
InChIKeyCJTYMHMQSDGJGD-UHFFFAOYSA-N
XLogP1.87
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine (CID 3263975) is 1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine is CNc1c([N+](=O)[O-])cnn1-c1cccc(Cl)n1.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine?
The InChIKey is CJTYMHMQSDGJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O2/c1-11-9-6(15(16)17)5-12-14(9)8-4-2-3-7(10)13-8/h2-5,11H,1H3.
What are the key properties of 1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine?
1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine has a molecular weight of 253.65 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)-N-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 3263975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).