5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole

C11H6ClF2N3 — CID 176640281

IUPAC5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole
SMILES[C-]#[N+]c1c(F)cc(Cl)c(F)c1-c1ccnn1C
InChIInChI=1S/C11H6ClF2N3/c1-15-11-7(13)5-6(12)10(14)9(11)8-3-4-16-17(8)2/h3-5H,2H3
InChIKeyHIVQLNGTDKOWPC-UHFFFAOYSA-N
MW253.64 g/mol
LogP3.57
Rot. Bonds1

About 5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole

5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole (PubChem CID 176640281) has the molecular formula C11H6ClF2N3 and a molecular weight of 253.64 g/mol. Its IUPAC name is 5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole
PubChem CID176640281
Molecular FormulaC11H6ClF2N3
Molecular Weight253.64 g/mol
Exact Mass253.02
IUPAC Name5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole
SMILES[C-]#[N+]c1c(F)cc(Cl)c(F)c1-c1ccnn1C
InChIInChI=1S/C11H6ClF2N3/c1-15-11-7(13)5-6(12)10(14)9(11)8-3-4-16-17(8)2/h3-5H,2H3
InChIKeyHIVQLNGTDKOWPC-UHFFFAOYSA-N
XLogP3.57
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole?
The IUPAC name of 5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole (CID 176640281) is 5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole.
What is the SMILES notation for 5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole?
The canonical SMILES for 5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole is [C-]#[N+]c1c(F)cc(Cl)c(F)c1-c1ccnn1C.
What is the InChIKey of 5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole?
The InChIKey is HIVQLNGTDKOWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF2N3/c1-15-11-7(13)5-6(12)10(14)9(11)8-3-4-16-17(8)2/h3-5H,2H3.
What are the key properties of 5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole?
5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole has a molecular weight of 253.64 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2,5-difluoro-6-isocyanophenyl)-1-methylpyrazole is sourced from PubChem (CID 176640281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).