acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine

C42H50ClIN20O6 — CID 162011395

IUPACacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine
SMILESCC#N.CO.Cn1ccc(C2C(=O)Nc3cnccc32)n1.Cn1ccc(N)n1.Cn1ccc(Nc2ccncc2N)n1.Cn1ccc(Nc2ccncc2[N+](=O)[O-])n1.O=[N+]([O-])c1cnccc1Cl.[2H]CI
InChIInChI=1S/C11H10N4O.C9H9N5O2.C9H11N5.C5H3ClN2O2.C4H7N3.C2H3N.CH3I.CH4O/c1-15-5-3-8(14-15)10-7-2-4-12-6-9(7)13-11(10)16;1-13-5-3-9(12-13)11-7-2-4-10-6-8(7)14(15)16;1-14-5-3-9(13-14)12-8-2-4-11-6-7(8)10;6-4-1-2-7-3-5(4)8(9)10;1-7-3-2-4(5)6-7;1-2-3;2*1-2/h2-6,10H,1H3,(H,13,16);2-6H,1H3,(H,10,11,12);2-6H,10H2,1H3,(H,11,12,13);1-3H;2-3H,1H3,(H2,5,6);1H3;1H3;2H,1H3/i;;;;;;1D;
InChIKeyYTNILNBLJUQSAL-IDEIXCOCSA-N
MW1094.36 g/mol
LogP6.34
Rot. Bonds7

About acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine

acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine (PubChem CID 162011395) has the molecular formula C42H50ClIN20O6 and a molecular weight of 1094.36 g/mol. Its IUPAC name is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine.

Molecular Properties

Compound Nameacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine
PubChem CID162011395
Molecular FormulaC42H50ClIN20O6
Molecular Weight1094.36 g/mol
Exact Mass1093.30
IUPAC Nameacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine
SMILESCC#N.CO.Cn1ccc(C2C(=O)Nc3cnccc32)n1.Cn1ccc(N)n1.Cn1ccc(Nc2ccncc2N)n1.Cn1ccc(Nc2ccncc2[N+](=O)[O-])n1.O=[N+]([O-])c1cnccc1Cl.[2H]CI
InChIInChI=1S/C11H10N4O.C9H9N5O2.C9H11N5.C5H3ClN2O2.C4H7N3.C2H3N.CH3I.CH4O/c1-15-5-3-8(14-15)10-7-2-4-12-6-9(7)13-11(10)16;1-13-5-3-9(12-13)11-7-2-4-10-6-8(7)14(15)16;1-14-5-3-9(13-14)12-8-2-4-11-6-7(8)10;6-4-1-2-7-3-5(4)8(9)10;1-7-3-2-4(5)6-7;1-2-3;2*1-2/h2-6,10H,1H3,(H,13,16);2-6H,1H3,(H,10,11,12);2-6H,10H2,1H3,(H,11,12,13);1-3H;2-3H,1H3,(H2,5,6);1H3;1H3;2H,1H3/i;;;;;;1D;
InChIKeyYTNILNBLJUQSAL-IDEIXCOCSA-N
XLogP6.34
TPSA358.34 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001094.36
LogP ≤ 56.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine with MolForge

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Related Compounds

acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylimidazol-2-amine;3-(1-methylimidazol-2-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine
CID 160861794
acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylpyrazol-3-amine;1-(1-methylpyrazol-3-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine
CID 161516881

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine?
The IUPAC name of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine (CID 162011395) is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine.
What is the SMILES notation for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine?
The canonical SMILES for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine is CC#N.CO.Cn1ccc(C2C(=O)Nc3cnccc32)n1.Cn1ccc(N)n1.Cn1ccc(Nc2ccncc2N)n1.Cn1ccc(Nc2ccncc2[N+](=O)[O-])n1.O=[N+]([O-])c1cnccc1Cl.[2H]CI.
What is the InChIKey of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine?
The InChIKey is YTNILNBLJUQSAL-IDEIXCOCSA-N. The full InChI is InChI=1S/C11H10N4O.C9H9N5O2.C9H11N5.C5H3ClN2O2.C4H7N3.C2H3N.CH3I.CH4O/c1-15-5-3-8(14-15)10-7-2-4-12-6-9(7)13-11(10)16;1-13-5-3-9(12-13)11-7-2-4-10-6-8(7)14(15)16;1-14-5-3-9(13-14)12-8-2-4-11-6-7(8)10;6-4-1-2-7-3-5(4)8(9)10;1-7-3-2-4(5)6-7;1-2-3;2*1-2/h2-6,10H,1H3,(H,13,16);2-6H,1H3,(H,10,11,12);2-6H,10H2,1H3,(H,11,12,13);1-3H;2-3H,1H3,(H2,5,6);1H3;1H3;2H,1H3/i;;;;;;1D;.
What are the key properties of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine?
acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine has a molecular weight of 1094.36 g/mol, XLogP of 6.34, 7 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;1-methylpyrazol-3-amine;3-(1-methylpyrazol-3-yl)-1,3-dihydropyrrolo[2,3-c]pyridin-2-one;N-(1-methylpyrazol-3-yl)-3-nitropyridin-4-amine;4-N-(1-methylpyrazol-3-yl)pyridine-3,4-diamine is sourced from PubChem (CID 162011395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).