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

C9H13N3O4 — CID 163198512

IUPACethyl 3-nitro-1-propylpyrazole-4-carboxylate
SMILESCCCn1cc(C(=O)OCC)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13N3O4/c1-3-5-11-6-7(9(13)16-4-2)8(10-11)12(14)15/h6H,3-5H2,1-2H3
InChIKeyWWPTWEQDIIESBT-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.38
Rot. Bonds5

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

ethyl 3-nitro-1-propylpyrazole-4-carboxylate (PubChem CID 163198512) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is ethyl 3-nitro-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-nitro-1-propylpyrazole-4-carboxylate
PubChem CID163198512
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Nameethyl 3-nitro-1-propylpyrazole-4-carboxylate
SMILESCCCn1cc(C(=O)OCC)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13N3O4/c1-3-5-11-6-7(9(13)16-4-2)8(10-11)12(14)15/h6H,3-5H2,1-2H3
InChIKeyWWPTWEQDIIESBT-UHFFFAOYSA-N
XLogP1.38
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.38
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

(4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium
CID 145168844
1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide
CID 23329540
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate
CID 132586331
ethyl 1-propyl-3-(propylcarbamothioylamino)pyrazole-4-carboxylate
CID 22101144
bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate
CID 57294857
ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543
3-methyl-1-propylpyrazole-4-carbonyl chloride
CID 15616731
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
CID 23329547
4-nitro-1-propylpyrazol-3-amine
CID 122604128
ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 23088347
ethyl 5-amino-1-(1,3-dimethyl-4-nitropyrazol-5-yl)pyrazole-4-carboxylate
CID 2807429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-1-propylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-nitro-1-propylpyrazole-4-carboxylate (CID 163198512) is ethyl 3-nitro-1-propylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-nitro-1-propylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-nitro-1-propylpyrazole-4-carboxylate is CCCn1cc(C(=O)OCC)c([N+](=O)[O-])n1.
What is the InChIKey of ethyl 3-nitro-1-propylpyrazole-4-carboxylate?
The InChIKey is WWPTWEQDIIESBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-3-5-11-6-7(9(13)16-4-2)8(10-11)12(14)15/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 3-nitro-1-propylpyrazole-4-carboxylate?
ethyl 3-nitro-1-propylpyrazole-4-carboxylate has a molecular weight of 227.22 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-1-propylpyrazole-4-carboxylate is sourced from PubChem (CID 163198512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).