N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine

C9H9BrN6O2 — CID 103519650

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine
SMILESNc1[nH]ncc1CNc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H9BrN6O2/c10-6-3-12-4-7(16(17)18)8(6)13-1-5-2-14-15-9(5)11/h2-4H,1H2,(H,12,13)(H3,11,14,15)
InChIKeyLSVXWBYNFCJHNA-UHFFFAOYSA-N
MW313.12 g/mol
LogP1.67
Rot. Bonds4

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine

N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine (PubChem CID 103519650) has the molecular formula C9H9BrN6O2 and a molecular weight of 313.12 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine
PubChem CID103519650
Molecular FormulaC9H9BrN6O2
Molecular Weight313.12 g/mol
Exact Mass312.00
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine
SMILESNc1[nH]ncc1CNc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H9BrN6O2/c10-6-3-12-4-7(16(17)18)8(6)13-1-5-2-14-15-9(5)11/h2-4H,1H2,(H,12,13)(H3,11,14,15)
InChIKeyLSVXWBYNFCJHNA-UHFFFAOYSA-N
XLogP1.67
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 51.67
H-Bond Donors ≤ 53
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 N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine (CID 103519650) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine is Nc1[nH]ncc1CNc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine?
The InChIKey is LSVXWBYNFCJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN6O2/c10-6-3-12-4-7(16(17)18)8(6)13-1-5-2-14-15-9(5)11/h2-4H,1H2,(H,12,13)(H3,11,14,15).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine has a molecular weight of 313.12 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine is sourced from PubChem (CID 103519650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).