[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid

C12H17FN4O5 — CID 89457052

IUPAC[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC(O)(CNC(=O)O)CC1
InChIInChI=1S/C12H17FN4O5/c1-16-9(8(6-15-16)17(21)22)12(13)4-2-11(20,3-5-12)7-14-10(18)19/h6,14,20H,2-5,7H2,1H3,(H,18,19)
InChIKeyNWSDDGZYFFVMEX-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.07
Rot. Bonds4

About [4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid

[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid (PubChem CID 89457052) has the molecular formula C12H17FN4O5 and a molecular weight of 316.29 g/mol. Its IUPAC name is [4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid
PubChem CID89457052
Molecular FormulaC12H17FN4O5
Molecular Weight316.29 g/mol
Exact Mass316.12
IUPAC Name[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC(O)(CNC(=O)O)CC1
InChIInChI=1S/C12H17FN4O5/c1-16-9(8(6-15-16)17(21)22)12(13)4-2-11(20,3-5-12)7-14-10(18)19/h6,14,20H,2-5,7H2,1H3,(H,18,19)
InChIKeyNWSDDGZYFFVMEX-UHFFFAOYSA-N
XLogP1.07
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.07
H-Bond Donors ≤ 53
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
2,2,2-trifluoro-N-(5-fluoro-2-hydroxy-5-(2-methyl-4-nitro-pyrazol-3-yl)cycloheptyl)acetamide
CID 86713800
tert-butyl N-[5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
CID 89456752
[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
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
2,2,2-trifluoro-N-[(1R,2R,5S)-5-fluoro-2-hydroxy-5-(2-methyl-4-nitropyrazol-3-yl)cycloheptyl]acetamide
CID 89484195
tert-butyl N-[(1R,2R)-5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
CID 90085162
tert-butyl N-[(2S,3S,6S)-2-fluoro-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl]carbamate
CID 124169767
tert-butyl N-[5-fluoro-2-hydroxy-5-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]carbamate
CID 140261922

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid (CID 89457052) is [4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid is Cn1ncc([N+](=O)[O-])c1C1(F)CCC(O)(CNC(=O)O)CC1.
What is the InChIKey of [4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid?
The InChIKey is NWSDDGZYFFVMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O5/c1-16-9(8(6-15-16)17(21)22)12(13)4-2-11(20,3-5-12)7-14-10(18)19/h6,14,20H,2-5,7H2,1H3,(H,18,19).
What are the key properties of [4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid?
[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid has a molecular weight of 316.29 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 89457052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).