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

C17H25F2N5O4 — CID 146437547

IUPACtert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(n3cc([N+](=O)[O-])c(C(F)F)n3)C2)CC1
InChIInChI=1S/C17H25F2N5O4/c1-17(2,3)28-16(25)21-6-4-11(5-7-21)22-8-12(9-22)23-10-13(24(26)27)14(20-23)15(18)19/h10-12,15H,4-9H2,1-3H3
InChIKeyCIPLVHPLAPSWSJ-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.99
Rot. Bonds4

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

tert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 146437547) has the molecular formula C17H25F2N5O4 and a molecular weight of 401.41 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID146437547
Molecular FormulaC17H25F2N5O4
Molecular Weight401.41 g/mol
Exact Mass401.19
IUPAC Nametert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(n3cc([N+](=O)[O-])c(C(F)F)n3)C2)CC1
InChIInChI=1S/C17H25F2N5O4/c1-17(2,3)28-16(25)21-6-4-11(5-7-21)22-8-12(9-22)23-10-13(24(26)27)14(20-23)15(18)19/h10-12,15H,4-9H2,1-3H3
InChIKeyCIPLVHPLAPSWSJ-UHFFFAOYSA-N
XLogP2.99
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 146437547) is tert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(n3cc([N+](=O)[O-])c(C(F)F)n3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is CIPLVHPLAPSWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N5O4/c1-17(2,3)28-16(25)21-6-4-11(5-7-21)22-8-12(9-22)23-10-13(24(26)27)14(20-23)15(18)19/h10-12,15H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146437547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).