tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate

C12H16F2N4O4 — CID 146437543

IUPACtert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc([N+](=O)[O-])c(C(F)F)n2)C1
InChIInChI=1S/C12H16F2N4O4/c1-12(2,3)22-11(19)16-4-7(5-16)17-6-8(18(20)21)9(15-17)10(13)14/h6-7,10H,4-5H2,1-3H3
InChIKeyWQYLINUJNHFVOF-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 146437543) has the molecular formula C12H16F2N4O4 and a molecular weight of 318.28 g/mol. Its IUPAC name is tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate
PubChem CID146437543
Molecular FormulaC12H16F2N4O4
Molecular Weight318.28 g/mol
Exact Mass318.11
IUPAC Nametert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc([N+](=O)[O-])c(C(F)F)n2)C1
InChIInChI=1S/C12H16F2N4O4/c1-12(2,3)22-11(19)16-4-7(5-16)17-6-8(18(20)21)9(15-17)10(13)14/h6-7,10H,4-5H2,1-3H3
InChIKeyWQYLINUJNHFVOF-UHFFFAOYSA-N
XLogP2.52
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate (CID 146437543) is tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc([N+](=O)[O-])c(C(F)F)n2)C1.
What is the InChIKey of tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is WQYLINUJNHFVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O4/c1-12(2,3)22-11(19)16-4-7(5-16)17-6-8(18(20)21)9(15-17)10(13)14/h6-7,10H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 318.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 146437543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).