ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate

C10H15N3O4 — CID 135265179

IUPACethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C10H15N3O4/c1-5-17-10(14)9-8(13(15)16)7(4)11-12(9)6(2)3/h6H,5H2,1-4H3
InChIKeyPWONEOAHSZZYBO-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.86
Rot. Bonds4

About ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate

ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate (PubChem CID 135265179) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
PubChem CID135265179
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Nameethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C10H15N3O4/c1-5-17-10(14)9-8(13(15)16)7(4)11-12(9)6(2)3/h6H,5H2,1-4H3
InChIKeyPWONEOAHSZZYBO-UHFFFAOYSA-N
XLogP1.86
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.86
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-propylpyrazole-5-carboxylate
CID 71650999
ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate
CID 19619969
methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
CID 66113787
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025475
ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 2978433
2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid
CID 66029632
methyl 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylbutanoate
CID 66115985
4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
CID 66023937
ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 19480685

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate (CID 135265179) is ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate is CCOC(=O)c1c([N+](=O)[O-])c(C)nn1C(C)C.
What is the InChIKey of ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is PWONEOAHSZZYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-5-17-10(14)9-8(13(15)16)7(4)11-12(9)6(2)3/h6H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate?
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 1.86, 4 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-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 135265179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).