tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate

C12H16F2N4O4 — CID 135307836

IUPACtert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc([N+](=O)[O-])cn2)C(F)(F)C1
InChIInChI=1S/C12H16F2N4O4/c1-11(2,3)22-10(19)16-6-9(12(13,14)7-16)17-5-8(4-15-17)18(20)21/h4-5,9H,6-7H2,1-3H3
InChIKeyDZWBQNHFLYQYPI-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 135307836) has the molecular formula C12H16F2N4O4 and a molecular weight of 318.28 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID135307836
Molecular FormulaC12H16F2N4O4
Molecular Weight318.28 g/mol
Exact Mass318.11
IUPAC Nametert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc([N+](=O)[O-])cn2)C(F)(F)C1
InChIInChI=1S/C12H16F2N4O4/c1-11(2,3)22-10(19)16-6-9(12(13,14)7-16)17-5-8(4-15-17)18(20)21/h4-5,9H,6-7H2,1-3H3
InChIKeyDZWBQNHFLYQYPI-UHFFFAOYSA-N
XLogP2.22
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.22
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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Related Compounds

tert-Butyl 3-(4-amino-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 46738147
Tert-butyl 3-fluoro-4-(4-nitro-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 118139433
1-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole
CID 118288763
tert-butyl (3S,4S)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288794
tert-butyl (3R,4R)-4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288799
tert-butyl (3R,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288802
Tert-butyl 4-(5-chloro-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288816
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-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
CID 118288892
tert-butyl (3S,5S)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate (CID 135307836) is tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc([N+](=O)[O-])cn2)C(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is DZWBQNHFLYQYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O4/c1-11(2,3)22-10(19)16-6-9(12(13,14)7-16)17-5-8(4-15-17)18(20)21/h4-5,9H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 318.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 135307836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).