tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate

C19H29F2N5O4 — CID 146598611

IUPACtert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CC(n3cc([N+](=O)[O-])c(C(F)F)n3)C2)CC1
InChIInChI=1S/C19H29F2N5O4/c1-19(2,3)30-18(27)24-8-5-13(6-9-24)4-7-23-10-14(11-23)25-12-15(26(28)29)16(22-25)17(20)21/h12-14,17H,4-11H2,1-3H3
InChIKeyAAWQHDURNIDEDR-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.62
Rot. Bonds6

About tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 146598611) has the molecular formula C19H29F2N5O4 and a molecular weight of 429.47 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID146598611
Molecular FormulaC19H29F2N5O4
Molecular Weight429.47 g/mol
Exact Mass429.22
IUPAC Nametert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CC(n3cc([N+](=O)[O-])c(C(F)F)n3)C2)CC1
InChIInChI=1S/C19H29F2N5O4/c1-19(2,3)30-18(27)24-8-5-13(6-9-24)4-7-23-10-14(11-23)25-12-15(26(28)29)16(22-25)17(20)21/h12-14,17H,4-11H2,1-3H3
InChIKeyAAWQHDURNIDEDR-UHFFFAOYSA-N
XLogP3.62
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.62
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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Related Compounds

tert-butyl 4-(3-methyl-4-nitro-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 118961721
Tert-butyl 3-fluoro-4-(3-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 67970326
Tert-butyl 3-fluoro-4-(4-nitro-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 118139433
Tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 118170903
Tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288802
Tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856
Tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288857
tert-butyl (3S,4S)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288861
Tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288873
Tert-butyl 3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288885
Tert-butyl 4,4-difluoro-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288900

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate (CID 146598611) is tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCN2CC(n3cc([N+](=O)[O-])c(C(F)F)n3)C2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is AAWQHDURNIDEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O4/c1-19(2,3)30-18(27)24-8-5-13(6-9-24)4-7-23-10-14(11-23)25-12-15(26(28)29)16(22-25)17(20)21/h12-14,17H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]azetidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146598611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).