tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate

C15H22F3N5O4 — CID 86679993

IUPACtert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CC1
InChIInChI=1S/C15H22F3N5O4/c1-14(2,3)27-13(24)21-6-4-5-20(7-8-21)12-11(23(25)26)9-19-22(12)10-15(16,17)18/h9H,4-8,10H2,1-3H3
InChIKeyYPTPYKRWTVQMQF-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate (PubChem CID 86679993) has the molecular formula C15H22F3N5O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate
PubChem CID86679993
Molecular FormulaC15H22F3N5O4
Molecular Weight393.37 g/mol
Exact Mass393.16
IUPAC Nametert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CC1
InChIInChI=1S/C15H22F3N5O4/c1-14(2,3)27-13(24)21-6-4-5-20(7-8-21)12-11(23(25)26)9-19-22(12)10-15(16,17)18/h9H,4-8,10H2,1-3H3
InChIKeyYPTPYKRWTVQMQF-UHFFFAOYSA-N
XLogP2.80
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.80
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-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate (CID 86679993) is tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2c([N+](=O)[O-])cnn2CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is YPTPYKRWTVQMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O4/c1-14(2,3)27-13(24)21-6-4-5-20(7-8-21)12-11(23(25)26)9-19-22(12)10-15(16,17)18/h9H,4-8,10H2,1-3H3.
What are the key properties of tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 393.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 86679993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).