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

C10H15N3O4 — CID 71650999

IUPACethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
SMILESCCCn1nc(C)c([N+](=O)[O-])c1C(=O)OCC
InChIInChI=1S/C10H15N3O4/c1-4-6-12-9(10(14)17-5-2)8(13(15)16)7(3)11-12/h4-6H2,1-3H3
InChIKeyLUNUJHFSTRYRTC-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.69
Rot. Bonds5

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

ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate (PubChem CID 71650999) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
PubChem CID71650999
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Nameethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
SMILESCCCn1nc(C)c([N+](=O)[O-])c1C(=O)OCC
InChIInChI=1S/C10H15N3O4/c1-4-6-12-9(10(14)17-5-2)8(13(15)16)7(3)11-12/h4-6H2,1-3H3
InChIKeyLUNUJHFSTRYRTC-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
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

ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
O-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hydroxylamine
CID 79427038
ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 19480685
4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenol
CID 66028601
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012315
3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxycyclobutan-1-amine
CID 66029010
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
[4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol
CID 79870004
3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
CID 66028026
2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propylamino]ethanol
CID 66028416
5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
CID 66028056
4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012309

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate (CID 71650999) is ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate is CCCn1nc(C)c([N+](=O)[O-])c1C(=O)OCC.
What is the InChIKey of ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate?
The InChIKey is LUNUJHFSTRYRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-4-6-12-9(10(14)17-5-2)8(13(15)16)7(3)11-12/h4-6H2,1-3H3.
What are the key properties of ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate?
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate is sourced from PubChem (CID 71650999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).