1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole

C10H13F2N3O2 — CID 171484574

IUPAC1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole
SMILESCc1c([N+](=O)[O-])nn(CC2CC(F)(F)C2)c1C
InChIInChI=1S/C10H13F2N3O2/c1-6-7(2)14(13-9(6)15(16)17)5-8-3-10(11,12)4-8/h8H,3-5H2,1-2H3
InChIKeyNCTAJTBTHHDPKY-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.45
Rot. Bonds3

About 1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole

1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole (PubChem CID 171484574) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole
PubChem CID171484574
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole
SMILESCc1c([N+](=O)[O-])nn(CC2CC(F)(F)C2)c1C
InChIInChI=1S/C10H13F2N3O2/c1-6-7(2)14(13-9(6)15(16)17)5-8-3-10(11,12)4-8/h8H,3-5H2,1-2H3
InChIKeyNCTAJTBTHHDPKY-UHFFFAOYSA-N
XLogP2.45
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.45
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 1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole (CID 171484574) is 1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole is Cc1c([N+](=O)[O-])nn(CC2CC(F)(F)C2)c1C.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole?
The InChIKey is NCTAJTBTHHDPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-6-7(2)14(13-9(6)15(16)17)5-8-3-10(11,12)4-8/h8H,3-5H2,1-2H3.
What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole?
1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole has a molecular weight of 245.23 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclobutyl)methyl]-4,5-dimethyl-3-nitropyrazole is sourced from PubChem (CID 171484574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).