ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate

C9H13N3O4 — CID 4773128

IUPACethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
SMILESCCOC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H13N3O4/c1-4-16-8(13)9(2,3)11-6-7(5-10-11)12(14)15/h5-6H,4H2,1-3H3
InChIKeySRZCNFCBCVDIHX-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.09
Rot. Bonds4

About ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate

ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate (PubChem CID 4773128) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
PubChem CID4773128
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Nameethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
SMILESCCOC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H13N3O4/c1-4-16-8(13)9(2,3)11-6-7(5-10-11)12(14)15/h5-6H,4H2,1-3H3
InChIKeySRZCNFCBCVDIHX-UHFFFAOYSA-N
XLogP1.09
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.09
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'}

Analyze ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 75395080
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19340579
4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid
CID 115001116
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19571772
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
N-(3-amino-4-methylpentyl)-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 119661321
ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate
CID 163321358
2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
1-ethyl-N,N-dimethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-5-carboxamide
CID 19339924
(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
CID 119364109
ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 163321355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate (CID 4773128) is ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate is CCOC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
The InChIKey is SRZCNFCBCVDIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-4-16-8(13)9(2,3)11-6-7(5-10-11)12(14)15/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate has a molecular weight of 227.22 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 4773128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).