tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate

C16H25FN4O4 — CID 144595354

IUPACtert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25FN4O4/c1-15(2,3)25-14(22)19-11-6-5-8-16(17,9-7-11)13-12(21(23)24)10-18-20(13)4/h10-11H,5-9H2,1-4H3,(H,19,22)
InChIKeyLQWYDBDGFNMCIY-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate

tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate (PubChem CID 144595354) has the molecular formula C16H25FN4O4 and a molecular weight of 356.40 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
PubChem CID144595354
Molecular FormulaC16H25FN4O4
Molecular Weight356.40 g/mol
Exact Mass356.19
IUPAC Nametert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25FN4O4/c1-15(2,3)25-14(22)19-11-6-5-8-16(17,9-7-11)13-12(21(23)24)10-18-20(13)4/h10-11H,5-9H2,1-4H3,(H,19,22)
InChIKeyLQWYDBDGFNMCIY-UHFFFAOYSA-N
XLogP3.35
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 N-[[4-fluoro-1-hydroxy-4-(2-methyl-4-nitro-pyrazol-3-yl)cyclohexyl]methyl]carbamate
CID 86680049
tert-butyl N-(5-fluoro-2-hydroxy-5-(2-methyl-4-nitro-pyrazol-3-yl)cycloheptyl)carbamate
CID 86713008
tert-butyl N-[5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
CID 89456752
tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate
CID 89456753
[5-Fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
CID 89456807
[5-Fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamic acid
CID 89456986
[4-Fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid
CID 89456989
[4-Fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid
CID 89457052
tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
CID 89457897
tert-butyl N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
CID 89458024
tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
CID 89479403
tert-butyl N-[(1R,2R)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
CID 90085162

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate (CID 144595354) is tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate is Cn1ncc([N+](=O)[O-])c1C1(F)CCCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
The InChIKey is LQWYDBDGFNMCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O4/c1-15(2,3)25-14(22)19-11-6-5-8-16(17,9-7-11)13-12(21(23)24)10-18-20(13)4/h10-11H,5-9H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate has a molecular weight of 356.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate is sourced from PubChem (CID 144595354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).