1-(4-methoxybut-2-ynyl)-3-methylpyrazole

C9H12N2O — CID 130629026

IUPAC1-(4-methoxybut-2-ynyl)-3-methylpyrazole
SMILESCOCC#CCn1ccc(C)n1
InChIInChI=1S/C9H12N2O/c1-9-5-7-11(10-9)6-3-4-8-12-2/h5,7H,6,8H2,1-2H3
InChIKeyNQBOPVOAOCBGRH-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.84
Rot. Bonds2

About 1-(4-methoxybut-2-ynyl)-3-methylpyrazole

1-(4-methoxybut-2-ynyl)-3-methylpyrazole (PubChem CID 130629026) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-(4-methoxybut-2-ynyl)-3-methylpyrazole.

Molecular Properties

Compound Name1-(4-methoxybut-2-ynyl)-3-methylpyrazole
PubChem CID130629026
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-(4-methoxybut-2-ynyl)-3-methylpyrazole
SMILESCOCC#CCn1ccc(C)n1
InChIInChI=1S/C9H12N2O/c1-9-5-7-11(10-9)6-3-4-8-12-2/h5,7H,6,8H2,1-2H3
InChIKeyNQBOPVOAOCBGRH-UHFFFAOYSA-N
XLogP0.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylpyrazol-1-yl)acetonitrile
CID 14028987
ethane;1-(2-methoxyethyl)-3-methylpyrazole
CID 153333995
1-ethyl-3-methylpyrazole
CID 12002774
1-[2-(3-methoxypropoxy)ethyl]-3-methylpyrazole
CID 103184144
argon;ethane;1-ethyl-3-methylpyrazole
CID 160730731
1-(3-chloroprop-2-enyl)-3-methylpyrazole
CID 77037682
(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-amine
CID 42552280
1-(3-fluoropropyl)-3-methylpyrazole
CID 81114293
trifluoro-[3-(3-methylpyrazol-1-yl)prop-1-en-2-yl]boranuide
CID 106746416
N-(2-methoxyethyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555927
1-methyl-2-[2-(3-methylpyrazol-1-yl)ethyl]imidazole
CID 114531887
3-methyl-1-(pyrrolidin-1-ylmethoxymethyl)pyrazole
CID 59826792

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybut-2-ynyl)-3-methylpyrazole?
The IUPAC name of 1-(4-methoxybut-2-ynyl)-3-methylpyrazole (CID 130629026) is 1-(4-methoxybut-2-ynyl)-3-methylpyrazole.
What is the SMILES notation for 1-(4-methoxybut-2-ynyl)-3-methylpyrazole?
The canonical SMILES for 1-(4-methoxybut-2-ynyl)-3-methylpyrazole is COCC#CCn1ccc(C)n1.
What is the InChIKey of 1-(4-methoxybut-2-ynyl)-3-methylpyrazole?
The InChIKey is NQBOPVOAOCBGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-9-5-7-11(10-9)6-3-4-8-12-2/h5,7H,6,8H2,1-2H3.
What are the key properties of 1-(4-methoxybut-2-ynyl)-3-methylpyrazole?
1-(4-methoxybut-2-ynyl)-3-methylpyrazole has a molecular weight of 164.21 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybut-2-ynyl)-3-methylpyrazole is sourced from PubChem (CID 130629026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).