ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate

C10H15N3O4 — CID 1381944

IUPACethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate
SMILESCCCc1nn(C)c(C(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-4-6-7-8(13(15)16)9(12(3)11-7)10(14)17-5-2/h4-6H2,1-3H3
InChIKeyKCQWFZQMMAVRHG-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.46
Rot. Bonds5

About ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate

ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate (PubChem CID 1381944) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate
PubChem CID1381944
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Nameethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate
SMILESCCCc1nn(C)c(C(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-4-6-7-8(13(15)16)9(12(3)11-7)10(14)17-5-2/h4-6H2,1-3H3
InChIKeyKCQWFZQMMAVRHG-UHFFFAOYSA-N
XLogP1.46
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.46
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

methyl 1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylate
CID 2743727
1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic acid
CID 2754500
1-[2-(3-Fluoropropoxy)ethyl]-3-methoxycarbonyl-4-nitropyrazole-5-carboxylic acid
CID 57799242
Methyl 5-carbamoyl-1-[2-(3-fluoropropoxy)ethyl]-4-nitropyrazole-3-carboxylate
CID 57799293
Methyl 2-methyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-3-carboxylate
CID 88937818
Dimethyl 4-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3,5-dicarboxylate
CID 140109761
ethyl 1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylate
CID 842591
1-Methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
CID 11020225
3-Methoxycarbonyl-1-methyl-4-nitropyrazole-5-carboxylic acid;hydrate
CID 57507034
3-(2,2,2-Trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66116566
2,2,2-Trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66117197
2-(Trifluoromethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66117416

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate (CID 1381944) is ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate is CCCc1nn(C)c(C(=O)OCC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate?
The InChIKey is KCQWFZQMMAVRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-4-6-7-8(13(15)16)9(12(3)11-7)10(14)17-5-2/h4-6H2,1-3H3.
What are the key properties of ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate?
ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-nitro-3-propylpyrazole-5-carboxylate is sourced from PubChem (CID 1381944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).