2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine

C14H25N3O3 — CID 160701527

IUPAC2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine
SMILESCC#CC(=O)OC.CCCN.CCn1[nH]c(C)cc1=O
InChIInChI=1S/C6H10N2O.C5H6O2.C3H9N/c1-3-8-6(9)4-5(2)7-8;1-3-4-5(6)7-2;1-2-3-4/h4,7H,3H2,1-2H3;1-2H3;2-4H2,1H3
InChIKeyKTRYIMYDLPSEDO-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.04
Rot. Bonds2

About 2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine

2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine (PubChem CID 160701527) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine.

Molecular Properties

Compound Name2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine
PubChem CID160701527
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine
SMILESCC#CC(=O)OC.CCCN.CCn1[nH]c(C)cc1=O
InChIInChI=1S/C6H10N2O.C5H6O2.C3H9N/c1-3-8-6(9)4-5(2)7-8;1-3-4-5(6)7-2;1-2-3-4/h4,7H,3H2,1-2H3;1-2H3;2-4H2,1H3
InChIKeyKTRYIMYDLPSEDO-UHFFFAOYSA-N
XLogP1.04
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
CID 20295815
acetic acid;2-butyl-5-methyl-1H-pyrazol-3-one
CID 70634218
ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one
CID 178084935
N,N-dimethylcarbamate;2-ethyl-2,5-dimethyl-1H-pyrazol-2-ium-3-one;iodide
CID 21153838
methyl 2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetate
CID 121214206

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine?
The IUPAC name of 2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine (CID 160701527) is 2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine.
What is the SMILES notation for 2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine?
The canonical SMILES for 2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine is CC#CC(=O)OC.CCCN.CCn1[nH]c(C)cc1=O.
What is the InChIKey of 2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine?
The InChIKey is KTRYIMYDLPSEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C5H6O2.C3H9N/c1-3-8-6(9)4-5(2)7-8;1-3-4-5(6)7-2;1-2-3-4/h4,7H,3H2,1-2H3;1-2H3;2-4H2,1H3.
What are the key properties of 2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine?
2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine has a molecular weight of 283.37 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-1H-pyrazol-3-one;methyl but-2-ynoate;propan-1-amine is sourced from PubChem (CID 160701527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).