3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine

C12H14BrN5O3 — CID 104507899

IUPAC3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine
SMILESCOCCn1cc(Nc2ncc([N+](=O)[O-])c(C)c2Br)cn1
InChIInChI=1S/C12H14BrN5O3/c1-8-10(18(19)20)6-14-12(11(8)13)16-9-5-15-17(7-9)3-4-21-2/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyXCMSFYQYGSDPEU-UHFFFAOYSA-N
MW356.18 g/mol
LogP2.65
Rot. Bonds6

About 3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine

3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 104507899) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is 3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine
PubChem CID104507899
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine
SMILESCOCCn1cc(Nc2ncc([N+](=O)[O-])c(C)c2Br)cn1
InChIInChI=1S/C12H14BrN5O3/c1-8-10(18(19)20)6-14-12(11(8)13)16-9-5-15-17(7-9)3-4-21-2/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKeyXCMSFYQYGSDPEU-UHFFFAOYSA-N
XLogP2.65
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 52.65
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'}

Analyze 3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine (CID 104507899) is 3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine is COCCn1cc(Nc2ncc([N+](=O)[O-])c(C)c2Br)cn1.
What is the InChIKey of 3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is XCMSFYQYGSDPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c1-8-10(18(19)20)6-14-12(11(8)13)16-9-5-15-17(7-9)3-4-21-2/h5-7H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 356.18 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104507899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).