ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate

C10H14N4O5 — CID 163333250

IUPACethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1cc([N+](=O)[O-])c(C(N)=O)n1
InChIInChI=1S/C10H14N4O5/c1-2-19-8(15)4-3-5-13-6-7(14(17)18)9(12-13)10(11)16/h6H,2-5H2,1H3,(H2,11,16)
InChIKeyXGEOGFFNFWAKRC-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.23
Rot. Bonds7

About ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate

ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate (PubChem CID 163333250) has the molecular formula C10H14N4O5 and a molecular weight of 270.24 g/mol. Its IUPAC name is ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate
PubChem CID163333250
Molecular FormulaC10H14N4O5
Molecular Weight270.24 g/mol
Exact Mass270.10
IUPAC Nameethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1cc([N+](=O)[O-])c(C(N)=O)n1
InChIInChI=1S/C10H14N4O5/c1-2-19-8(15)4-3-5-13-6-7(14(17)18)9(12-13)10(11)16/h6H,2-5H2,1H3,(H2,11,16)
InChIKeyXGEOGFFNFWAKRC-UHFFFAOYSA-N
XLogP0.23
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-nitropyrazole-3-carboxamide
CID 138695018
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
1-ethyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19539887
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828
ethyl 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 119053470
3-(3-methyl-4-nitropyrazol-1-yl)propanehydrazide
CID 7018422
ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
CID 164942287
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate (CID 163333250) is ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate is CCOC(=O)CCCn1cc([N+](=O)[O-])c(C(N)=O)n1.
What is the InChIKey of ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate?
The InChIKey is XGEOGFFNFWAKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-2-19-8(15)4-3-5-13-6-7(14(17)18)9(12-13)10(11)16/h6H,2-5H2,1H3,(H2,11,16).
What are the key properties of ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate?
ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate has a molecular weight of 270.24 g/mol, XLogP of 0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-carbamoyl-4-nitropyrazol-1-yl)butanoate is sourced from PubChem (CID 163333250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).