4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole

C13H12BrN3 — CID 156656035

IUPAC4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole
SMILES[C-]#[N+]c1ccc(CC)cc1-c1c(Br)cnn1C
InChIInChI=1S/C13H12BrN3/c1-4-9-5-6-12(15-2)10(7-9)13-11(14)8-16-17(13)3/h5-8H,4H2,1,3H3
InChIKeyIHPBBEQKHLEDQH-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.96
Rot. Bonds2

About 4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole

4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole (PubChem CID 156656035) has the molecular formula C13H12BrN3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole
PubChem CID156656035
Molecular FormulaC13H12BrN3
Molecular Weight290.16 g/mol
Exact Mass289.02
IUPAC Name4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole
SMILES[C-]#[N+]c1ccc(CC)cc1-c1c(Br)cnn1C
InChIInChI=1S/C13H12BrN3/c1-4-9-5-6-12(15-2)10(7-9)13-11(14)8-16-17(13)3/h5-8H,4H2,1,3H3
InChIKeyIHPBBEQKHLEDQH-UHFFFAOYSA-N
XLogP3.96
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.96
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

4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide
CID 144929980
4-ethyl-1-fluoro-2-isocyanobenzene
CID 159739058
4-(4-bromo-1-methylpyrazol-5-yl)-3-propylbenzoic acid
CID 118408889
4-(5-ethyl-2-propan-2-ylphenyl)-1-methylpyrazol-5-amine
CID 117360841
3-(4-bromo-1-methylpyrazol-5-yl)-5-chloropyridin-2-amine
CID 114663371
4-(3-bromo-5-ethyl-2-fluorophenyl)-1-methylpyrazol-5-amine
CID 117479931
2-(5-amino-1-methylpyrazol-4-yl)-6-bromo-4-ethylphenol
CID 117477176
4-(4-bromo-1-methylpyrazol-5-yl)aniline
CID 83394850
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(4-methoxyphenyl)methylamino]acetamide
CID 24815312
4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole
CID 156655989
2-(4-bromo-1-methylpyrazol-5-yl)-3-chloropyrazine
CID 130586537
2-(5-amino-1-methylpyrazol-3-yl)-4-ethylphenol
CID 137013099

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole?
The IUPAC name of 4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole (CID 156656035) is 4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole is [C-]#[N+]c1ccc(CC)cc1-c1c(Br)cnn1C.
What is the InChIKey of 4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole?
The InChIKey is IHPBBEQKHLEDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3/c1-4-9-5-6-12(15-2)10(7-9)13-11(14)8-16-17(13)3/h5-8H,4H2,1,3H3.
What are the key properties of 4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole?
4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole has a molecular weight of 290.16 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole is sourced from PubChem (CID 156656035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).