(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate

C6H7N3O5 — CID 70473634

IUPAC(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
SMILESCc1nn(C)c(OC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O5/c1-3-4(9(12)13)5(8(2)7-3)14-6(10)11/h1-2H3,(H,10,11)
InChIKeyVFMICBQSBSKXLA-UHFFFAOYSA-N
MW201.14 g/mol
LogP0.69
Rot. Bonds2

About (1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate

(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate (PubChem CID 70473634) has the molecular formula C6H7N3O5 and a molecular weight of 201.14 g/mol. Its IUPAC name is (1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
PubChem CID70473634
Molecular FormulaC6H7N3O5
Molecular Weight201.14 g/mol
Exact Mass201.04
IUPAC Name(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
SMILESCc1nn(C)c(OC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O5/c1-3-4(9(12)13)5(8(2)7-3)14-6(10)11/h1-2H3,(H,10,11)
InChIKeyVFMICBQSBSKXLA-UHFFFAOYSA-N
XLogP0.69
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.14
LogP ≤ 50.69
H-Bond Donors ≤ 51
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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Related Compounds

3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
CID 61395592
2-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyphenol
CID 60869145
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one
CID 63199115
3,5-dimethyl-4-nitropyrazole-1-carboxamide
CID 134262667
methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate
CID 167774102
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline
CID 54908951
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
CID 104571810
methyl 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62957493
(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
CID 20549924
O-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hydroxylamine
CID 79427038

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate?
The IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate (CID 70473634) is (1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate.
What is the SMILES notation for (1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate?
The canonical SMILES for (1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate is Cc1nn(C)c(OC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of (1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate?
The InChIKey is VFMICBQSBSKXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O5/c1-3-4(9(12)13)5(8(2)7-3)14-6(10)11/h1-2H3,(H,10,11).
What are the key properties of (1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate?
(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate has a molecular weight of 201.14 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate is sourced from PubChem (CID 70473634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).