5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole

C15H9ClIN3 — CID 156656053

IUPAC5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole
SMILES[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(I)cnn1C
InChIInChI=1S/C15H9ClIN3/c1-18-12-7-9-5-3-4-6-10(9)14(16)13(12)15-11(17)8-19-20(15)2/h3-8H,2H3
InChIKeyICSMWOVTVDWHLZ-UHFFFAOYSA-N
MW393.62 g/mol
LogP5.05
Rot. Bonds1

About 5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole

5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole (PubChem CID 156656053) has the molecular formula C15H9ClIN3 and a molecular weight of 393.62 g/mol. Its IUPAC name is 5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole.

Molecular Properties

Compound Name5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole
PubChem CID156656053
Molecular FormulaC15H9ClIN3
Molecular Weight393.62 g/mol
Exact Mass392.95
IUPAC Name5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole
SMILES[C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(I)cnn1C
InChIInChI=1S/C15H9ClIN3/c1-18-12-7-9-5-3-4-6-10(9)14(16)13(12)15-11(17)8-19-20(15)2/h3-8H,2H3
InChIKeyICSMWOVTVDWHLZ-UHFFFAOYSA-N
XLogP5.05
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160818891
4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 158200058
4-bromo-5-[3-(difluoromethyl)-1-isocyanonaphthalen-2-yl]-1-methylpyrazole
CID 156655989
1-chloro-3-iodo-2-phenylnaphthalene
CID 141394667
CID 156650932
CID 156650932
4-iodo-1-methyl-N-naphthalen-1-ylpyrazole-5-carboxamide
CID 1301795
5-anthracen-9-yl-1-methylpyrazole
CID 134835386
1-(2,3-diiodonaphthalen-1-yl)-2,3-diiodonaphthalene
CID 102479738
4-iodo-1-methylindazol-6-ol
CID 137315879
1-chloro-2-propan-2-ylnaphthalene
CID 59606760
(2-methylphthalazin-1-ylidene)hydrazine
CID 71371097
1-methylpyrazolo[4,5-c]quinoline
CID 150046130

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole?
The IUPAC name of 5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole (CID 156656053) is 5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole.
What is the SMILES notation for 5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole?
The canonical SMILES for 5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole is [C-]#[N+]c1cc2ccccc2c(Cl)c1-c1c(I)cnn1C.
What is the InChIKey of 5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole?
The InChIKey is ICSMWOVTVDWHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClIN3/c1-18-12-7-9-5-3-4-6-10(9)14(16)13(12)15-11(17)8-19-20(15)2/h3-8H,2H3.
What are the key properties of 5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole?
5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole has a molecular weight of 393.62 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole is sourced from PubChem (CID 156656053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).