N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide

C13H23N3O2 — CID 155480475

IUPACN-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide
SMILESCCCCn1nc(CCOCC)cc1N(C)C=O
InChIInChI=1S/C13H23N3O2/c1-4-6-8-16-13(15(3)11-17)10-12(14-16)7-9-18-5-2/h10-11H,4-9H2,1-3H3
InChIKeyNVGZOALQXNSXSB-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.85
Rot. Bonds9

About N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide

N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide (PubChem CID 155480475) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide.

Molecular Properties

Compound NameN-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide
PubChem CID155480475
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide
SMILESCCCCn1nc(CCOCC)cc1N(C)C=O
InChIInChI=1S/C13H23N3O2/c1-4-6-8-16-13(15(3)11-17)10-12(14-16)7-9-18-5-2/h10-11H,4-9H2,1-3H3
InChIKeyNVGZOALQXNSXSB-UHFFFAOYSA-N
XLogP1.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide?
The IUPAC name of N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide (CID 155480475) is N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide.
What is the SMILES notation for N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide?
The canonical SMILES for N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide is CCCCn1nc(CCOCC)cc1N(C)C=O.
What is the InChIKey of N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide?
The InChIKey is NVGZOALQXNSXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-6-8-16-13(15(3)11-17)10-12(14-16)7-9-18-5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide?
N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide has a molecular weight of 253.35 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-butyl-3-(2-ethoxyethyl)pyrazol-5-yl]-N-methylformamide is sourced from PubChem (CID 155480475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).