4-(2-isocyanoethyl)-1-methylpyrazole

C7H9N3 — CID 83478886

IUPAC4-(2-isocyanoethyl)-1-methylpyrazole
SMILES[C-]#[N+]CCc1cnn(C)c1
InChIInChI=1S/C7H9N3/c1-8-4-3-7-5-9-10(2)6-7/h5-6H,3-4H2,2H3
InChIKeyRYWDSDOBOIPPSS-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.88
Rot. Bonds2

About 4-(2-isocyanoethyl)-1-methylpyrazole

4-(2-isocyanoethyl)-1-methylpyrazole (PubChem CID 83478886) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 4-(2-isocyanoethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(2-isocyanoethyl)-1-methylpyrazole
PubChem CID83478886
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name4-(2-isocyanoethyl)-1-methylpyrazole
SMILES[C-]#[N+]CCc1cnn(C)c1
InChIInChI=1S/C7H9N3/c1-8-4-3-7-5-9-10(2)6-7/h5-6H,3-4H2,2H3
InChIKeyRYWDSDOBOIPPSS-UHFFFAOYSA-N
XLogP0.88
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
1-methyl-4-propylpyrazole;propane
CID 155742221
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
ethane;4-ethyl-1-methylpyrazole
CID 143829284
2-hydroxy-4-(1-methylpyrazol-4-yl)butanal
CID 103006402
dideuterio-(1-methylpyrazol-4-yl)methanol
CID 170523002
N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 62125869
4-(4-chloropentyl)-1-methylpyrazole
CID 64514682
2-methyl-5-(1-methylpyrazol-4-yl)pentan-2-ol
CID 164967779
2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid
CID 103002757
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204

Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyanoethyl)-1-methylpyrazole?
The IUPAC name of 4-(2-isocyanoethyl)-1-methylpyrazole (CID 83478886) is 4-(2-isocyanoethyl)-1-methylpyrazole.
What is the SMILES notation for 4-(2-isocyanoethyl)-1-methylpyrazole?
The canonical SMILES for 4-(2-isocyanoethyl)-1-methylpyrazole is [C-]#[N+]CCc1cnn(C)c1.
What is the InChIKey of 4-(2-isocyanoethyl)-1-methylpyrazole?
The InChIKey is RYWDSDOBOIPPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-8-4-3-7-5-9-10(2)6-7/h5-6H,3-4H2,2H3.
What are the key properties of 4-(2-isocyanoethyl)-1-methylpyrazole?
4-(2-isocyanoethyl)-1-methylpyrazole has a molecular weight of 135.17 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyanoethyl)-1-methylpyrazole is sourced from PubChem (CID 83478886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).