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

C12H17N3O4 — CID 75395080

IUPAC1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
SMILESCC(OC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1)C1CC1
InChIInChI=1S/C12H17N3O4/c1-8(9-4-5-9)19-11(16)12(2,3)14-7-10(6-13-14)15(17)18/h6-9H,4-5H2,1-3H3
InChIKeyVERZUSVTWJBQHG-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.87
Rot. Bonds5

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

1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate (PubChem CID 75395080) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Name1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
PubChem CID75395080
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
SMILESCC(OC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1)C1CC1
InChIInChI=1S/C12H17N3O4/c1-8(9-4-5-9)19-11(16)12(2,3)14-7-10(6-13-14)15(17)18/h6-9H,4-5H2,1-3H3
InChIKeyVERZUSVTWJBQHG-UHFFFAOYSA-N
XLogP1.87
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.87
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

methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166615
2-methyl-2-(4-nitropyrazol-1-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119454304
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-2-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119459576
2-methyl-2-(4-nitropyrazol-1-yl)-N-piperidin-3-ylpropanamide
CID 119429214
2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
CID 119364109
propan-2-yl 1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxylate
CID 19404475
4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid
CID 115001116
N-(3-amino-4-methylpentyl)-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 119661321

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
The IUPAC name of 1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate (CID 75395080) is 1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for 1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
The canonical SMILES for 1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate is CC(OC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
The InChIKey is VERZUSVTWJBQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(9-4-5-9)19-11(16)12(2,3)14-7-10(6-13-14)15(17)18/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate?
1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate has a molecular weight of 267.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 75395080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).