6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine

C16H14N4O3 — CID 155632012

IUPAC6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine
SMILES[2H]C([2H])(c1cn[nH]c1)c1ccc(O[11CH3])c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H14N4O3/c1-23-15-6-5-13(7-11-9-17-18-10-11)19-16(15)12-3-2-4-14(8-12)20(21)22/h2-6,8-10H,7H2,1H3,(H,17,18)/i1-1,7D2
InChIKeyCCLBPIKWQKSPNY-YVBXTNFUSA-N
MW311.33 g/mol
LogP2.98
Rot. Bonds5

About 6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine

6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine (PubChem CID 155632012) has the molecular formula C16H14N4O3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine.

Molecular Properties

Compound Name6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine
PubChem CID155632012
Molecular FormulaC16H14N4O3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine
SMILES[2H]C([2H])(c1cn[nH]c1)c1ccc(O[11CH3])c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H14N4O3/c1-23-15-6-5-13(7-11-9-17-18-10-11)19-16(15)12-3-2-4-14(8-12)20(21)22/h2-6,8-10H,7H2,1H3,(H,17,18)/i1-1,7D2
InChIKeyCCLBPIKWQKSPNY-YVBXTNFUSA-N
XLogP2.98
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine with MolForge

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

Launch Full Analysis

Related Compounds

3-methoxy-2-(3-nitrophenyl)-6-phenylpyridine
CID 11077630
6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol
CID 159066684
6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine
CID 160533597
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one
CID 58019968
3,5-dichloro-2-methoxy-6-(3-nitrophenyl)pyridine
CID 121014556
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
1-[2-methoxy-5-(3-nitrophenyl)phenyl]-N-methylmethanamine
CID 61385585
[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine
CID 61385627
4-[4-methoxy-3-(3-nitrophenyl)phenyl]pyridine
CID 15453442
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-nitrophenyl)pyridine
CID 66858018
1-fluoro-2-[(4-fluorophenyl)methyl]-5-methoxy-4-(3-nitrophenyl)benzene
CID 68790258

Frequently Asked Questions

What is the IUPAC name of 6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine?
The IUPAC name of 6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine (CID 155632012) is 6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine.
What is the SMILES notation for 6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine?
The canonical SMILES for 6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine is [2H]C([2H])(c1cn[nH]c1)c1ccc(O[11CH3])c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine?
The InChIKey is CCLBPIKWQKSPNY-YVBXTNFUSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-23-15-6-5-13(7-11-9-17-18-10-11)19-16(15)12-3-2-4-14(8-12)20(21)22/h2-6,8-10H,7H2,1H3,(H,17,18)/i1-1,7D2.
What are the key properties of 6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine?
6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine has a molecular weight of 311.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine is sourced from PubChem (CID 155632012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).