2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole

C14H26IN5O2 — CID 163735878

IUPAC2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
SMILESC.CC(C)I.Cc1ccn(C(C)C)n1.O=[N+]([O-])c1ccn[nH]1
InChIInChI=1S/C7H12N2.C3H7I.C3H3N3O2.CH4/c1-6(2)9-5-4-7(3)8-9;1-3(2)4;7-6(8)3-1-2-4-5-3;/h4-6H,1-3H3;3H,1-2H3;1-2H,(H,4,5);1H4
InChIKeyLDNQFCVLLLYOQX-UHFFFAOYSA-N
MW423.30 g/mol
LogP4.56
Rot. Bonds2

About 2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole

2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole (PubChem CID 163735878) has the molecular formula C14H26IN5O2 and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole.

Molecular Properties

Compound Name2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
PubChem CID163735878
Molecular FormulaC14H26IN5O2
Molecular Weight423.30 g/mol
Exact Mass423.11
IUPAC Name2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
SMILESC.CC(C)I.Cc1ccn(C(C)C)n1.O=[N+]([O-])c1ccn[nH]1
InChIInChI=1S/C7H12N2.C3H7I.C3H3N3O2.CH4/c1-6(2)9-5-4-7(3)8-9;1-3(2)4;7-6(8)3-1-2-4-5-3;/h4-6H,1-3H3;3H,1-2H3;1-2H,(H,4,5);1H4
InChIKeyLDNQFCVLLLYOQX-UHFFFAOYSA-N
XLogP4.56
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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CID 762763
[3-(5-Methylpyrazolyl)propyl](4-nitropyrazol-5-yl)amine
CID 4767668
tris(carbon dioxide);1,3-dimethyl-5-nitropyrazole;1,5-dimethyl-3-nitropyrazole;methane;5-nitro-1H-pyrazole
CID 161463044
2-methylpropane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
CID 163760183
3-nitro-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
CID 163814404
methane;2-methylpropane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole
CID 163863592
3-Methyl-1-propan-2-ylpyrazole;3-nitro-1-propan-2-ylpyrazole
CID 164049992
N'-[3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide
CID 1769166
3-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methylideneamino]propanamide
CID 4773721
3-(5-methyl-3-nitropyrazol-1-yl)-N-[(Z)-(1-methylpyrazol-3-yl)methylideneamino]propanamide
CID 6210934
3-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N'-[(E)-(1-methyl-1H-pyrazol-3-yl)methylidene]propanehydrazide
CID 9683892
3-methyl-4-nitro-1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine
CID 66027914

Frequently Asked Questions

What is the IUPAC name of 2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole?
The IUPAC name of 2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole (CID 163735878) is 2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole.
What is the SMILES notation for 2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole?
The canonical SMILES for 2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole is C.CC(C)I.Cc1ccn(C(C)C)n1.O=[N+]([O-])c1ccn[nH]1.
What is the InChIKey of 2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole?
The InChIKey is LDNQFCVLLLYOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C3H7I.C3H3N3O2.CH4/c1-6(2)9-5-4-7(3)8-9;1-3(2)4;7-6(8)3-1-2-4-5-3;/h4-6H,1-3H3;3H,1-2H3;1-2H,(H,4,5);1H4.
What are the key properties of 2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole?
2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole has a molecular weight of 423.30 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodopropane;methane;3-methyl-1-propan-2-ylpyrazole;5-nitro-1H-pyrazole is sourced from PubChem (CID 163735878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).