methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate

C10H15N3O4 — CID 130340577

IUPACmethyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate
SMILESCOC(=O)CCCn1nc(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-7-8(2)11-12(10(7)13(15)16)6-4-5-9(14)17-3/h4-6H2,1-3H3
InChIKeyINOHTRGPTPKVCS-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.36
Rot. Bonds5

About methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate

methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate (PubChem CID 130340577) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate
PubChem CID130340577
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Namemethyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate
SMILESCOC(=O)CCCn1nc(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-7-8(2)11-12(10(7)13(15)16)6-4-5-9(14)17-3/h4-6H2,1-3H3
InChIKeyINOHTRGPTPKVCS-UHFFFAOYSA-N
XLogP1.36
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate?
The IUPAC name of methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate (CID 130340577) is methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate.
What is the SMILES notation for methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate?
The canonical SMILES for methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate is COC(=O)CCCn1nc(C)c(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate?
The InChIKey is INOHTRGPTPKVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-7-8(2)11-12(10(7)13(15)16)6-4-5-9(14)17-3/h4-6H2,1-3H3.
What are the key properties of methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate?
methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate has a molecular weight of 241.25 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethyl-5-nitropyrazol-1-yl)butanoate is sourced from PubChem (CID 130340577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).