5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole

C7H6ClF2N3O2 — CID 170357659

IUPAC5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole
SMILESCc1nn(C2CC2(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClF2N3O2/c1-3-5(13(14)15)6(8)12(11-3)4-2-7(4,9)10/h4H,2H2,1H3
InChIKeyPPOCMYHZHUQMDB-UHFFFAOYSA-N
MW237.59 g/mol
LogP2.33
Rot. Bonds2

About 5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole

5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole (PubChem CID 170357659) has the molecular formula C7H6ClF2N3O2 and a molecular weight of 237.59 g/mol. Its IUPAC name is 5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole
PubChem CID170357659
Molecular FormulaC7H6ClF2N3O2
Molecular Weight237.59 g/mol
Exact Mass237.01
IUPAC Name5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole
SMILESCc1nn(C2CC2(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClF2N3O2/c1-3-5(13(14)15)6(8)12(11-3)4-2-7(4,9)10/h4H,2H2,1H3
InChIKeyPPOCMYHZHUQMDB-UHFFFAOYSA-N
XLogP2.33
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.59
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole?
The IUPAC name of 5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole (CID 170357659) is 5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole.
What is the SMILES notation for 5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole?
The canonical SMILES for 5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole is Cc1nn(C2CC2(F)F)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole?
The InChIKey is PPOCMYHZHUQMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF2N3O2/c1-3-5(13(14)15)6(8)12(11-3)4-2-7(4,9)10/h4H,2H2,1H3.
What are the key properties of 5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole?
5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole has a molecular weight of 237.59 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,2-difluorocyclopropyl)-3-methyl-4-nitropyrazole is sourced from PubChem (CID 170357659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).