4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole

C16H10BrF2N3 — CID 156655989

IUPAC4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole
SMILES[C-]#[N+]c1c(-c2c(Br)cnn2C)c(C(F)F)cc2ccccc12
InChIInChI=1S/C16H10BrF2N3/c1-20-14-10-6-4-3-5-9(10)7-11(16(18)19)13(14)15-12(17)8-21-22(15)2/h3-8,16H,2H3
InChIKeyFNQATPIUNFSESB-UHFFFAOYSA-N
MW362.18 g/mol
LogP5.49
Rot. Bonds2

About 4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole

4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole (PubChem CID 156655989) has the molecular formula C16H10BrF2N3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole
PubChem CID156655989
Molecular FormulaC16H10BrF2N3
Molecular Weight362.18 g/mol
Exact Mass361.00
IUPAC Name4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole
SMILES[C-]#[N+]c1c(-c2c(Br)cnn2C)c(C(F)F)cc2ccccc12
InChIInChI=1S/C16H10BrF2N3/c1-20-14-10-6-4-3-5-9(10)7-11(16(18)19)13(14)15-12(17)8-21-22(15)2/h3-8,16H,2H3
InChIKeyFNQATPIUNFSESB-UHFFFAOYSA-N
XLogP5.49
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.18
LogP ≤ 55.49
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

5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole
CID 156656053
2-bromo-1-isocyanonaphthalene
CID 156656042
2-(4-bromo-1-methylpyrazol-5-yl)-1,3-benzoxazole
CID 17325385
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine
CID 172547143
4-bromo-5-(5-ethyl-2-isocyanophenyl)-1-methylpyrazole
CID 156656035
8-(hydroxymethyl)-2-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-6H-pyrido[2,3-d]pyridazin-5-one
CID 165123257
4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 167692245
5-bromo-7-(difluoromethyl)-1-methylpyrazolo[4,5-b]pyridine
CID 121228944
CID 156650932
CID 156650932
[(4-bromo-1-methylpyrazol-5-yl)-naphthalen-2-ylmethyl]hydrazine
CID 105213396
1-(4-bromo-1-methylpyrazol-5-yl)-1-(3-bromoquinolin-2-yl)-N-methylmethanamine
CID 114659165
4-[2-(difluoromethyl)phenyl]-1,5-dimethylpyrazole
CID 145090352

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole?
The IUPAC name of 4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole (CID 156655989) is 4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole is [C-]#[N+]c1c(-c2c(Br)cnn2C)c(C(F)F)cc2ccccc12.
What is the InChIKey of 4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole?
The InChIKey is FNQATPIUNFSESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF2N3/c1-20-14-10-6-4-3-5-9(10)7-11(16(18)19)13(14)15-12(17)8-21-22(15)2/h3-8,16H,2H3.
What are the key properties of 4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole?
4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole has a molecular weight of 362.18 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole is sourced from PubChem (CID 156655989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).