1-methyl-5-nitropyrazole-3-carboxylate

C5H4N3O4- — CID 42576896

IUPAC1-methyl-5-nitropyrazole-3-carboxylate
SMILESCn1nc(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O4/c1-7-4(8(11)12)2-3(6-7)5(9)10/h2H,1H3,(H,9,10)/p-1
InChIKeyLANAGXKGLVPPDP-UHFFFAOYSA-M
MW170.10 g/mol
LogP-1.31
Rot. Bonds2

About 1-methyl-5-nitropyrazole-3-carboxylate

1-methyl-5-nitropyrazole-3-carboxylate (PubChem CID 42576896) has the molecular formula C5H4N3O4- and a molecular weight of 170.10 g/mol. Its IUPAC name is 1-methyl-5-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Name1-methyl-5-nitropyrazole-3-carboxylate
PubChem CID42576896
Molecular FormulaC5H4N3O4-
Molecular Weight170.10 g/mol
Exact Mass170.02
IUPAC Name1-methyl-5-nitropyrazole-3-carboxylate
SMILESCn1nc(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O4/c1-7-4(8(11)12)2-3(6-7)5(9)10/h2H,1H3,(H,9,10)/p-1
InChIKeyLANAGXKGLVPPDP-UHFFFAOYSA-M
XLogP-1.31
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.10
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
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

1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 5200387
5-amino-1-methyl-1H-pyrazole-3-carboxylic acid
CID 5325688
methyl 5-amino-1-methyl-1H-pyrazole-3-carboxylate
CID 13324840
1-methyl-5-nitro-1H-pyrazole-3-carboxylic acid
CID 25248697
4-Bromo-1-methyl-5-nitropyrazole-3-carboxylic acid
CID 1242244
methyl 1-methyl-3-nitro-1H-pyrazole-5-carboxylate
CID 18916504
1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
CID 50896591
ethyl 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 121374545
tert-butyl 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 121374646
[1-(2,2-Difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium
CID 145427977
Methyl 1-(2,2-difluoroethyl)-5-nitropyrazole-3-carboxylate
CID 145428066
methyl 1-(2,2-difluoroethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 146569735

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitropyrazole-3-carboxylate?
The IUPAC name of 1-methyl-5-nitropyrazole-3-carboxylate (CID 42576896) is 1-methyl-5-nitropyrazole-3-carboxylate.
What is the SMILES notation for 1-methyl-5-nitropyrazole-3-carboxylate?
The canonical SMILES for 1-methyl-5-nitropyrazole-3-carboxylate is Cn1nc(C(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-nitropyrazole-3-carboxylate?
The InChIKey is LANAGXKGLVPPDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5N3O4/c1-7-4(8(11)12)2-3(6-7)5(9)10/h2H,1H3,(H,9,10)/p-1.
What are the key properties of 1-methyl-5-nitropyrazole-3-carboxylate?
1-methyl-5-nitropyrazole-3-carboxylate has a molecular weight of 170.10 g/mol, XLogP of -1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitropyrazole-3-carboxylate is sourced from PubChem (CID 42576896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).