[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid

C12H18FN5O4 — CID 89456457

IUPAC[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
SMILESCCn1ncc([N+](=O)[O-])c1N1CCC(F)C(NC(=O)O)CC1
InChIInChI=1S/C12H18FN5O4/c1-2-17-11(10(7-14-17)18(21)22)16-5-3-8(13)9(4-6-16)15-12(19)20/h7-9,15H,2-6H2,1H3,(H,19,20)
InChIKeyYEHSLFSAKVUDCA-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.39
Rot. Bonds4

About [1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid

[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid (PubChem CID 89456457) has the molecular formula C12H18FN5O4 and a molecular weight of 315.31 g/mol. Its IUPAC name is [1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
PubChem CID89456457
Molecular FormulaC12H18FN5O4
Molecular Weight315.31 g/mol
Exact Mass315.13
IUPAC Name[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
SMILESCCn1ncc([N+](=O)[O-])c1N1CCC(F)C(NC(=O)O)CC1
InChIInChI=1S/C12H18FN5O4/c1-2-17-11(10(7-14-17)18(21)22)16-5-3-8(13)9(4-6-16)15-12(19)20/h7-9,15H,2-6H2,1H3,(H,19,20)
InChIKeyYEHSLFSAKVUDCA-UHFFFAOYSA-N
XLogP1.39
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid?
The IUPAC name of [1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid (CID 89456457) is [1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid.
What is the SMILES notation for [1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid?
The canonical SMILES for [1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid is CCn1ncc([N+](=O)[O-])c1N1CCC(F)C(NC(=O)O)CC1.
What is the InChIKey of [1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid?
The InChIKey is YEHSLFSAKVUDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN5O4/c1-2-17-11(10(7-14-17)18(21)22)16-5-3-8(13)9(4-6-16)15-12(19)20/h7-9,15H,2-6H2,1H3,(H,19,20).
What are the key properties of [1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid?
[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid has a molecular weight of 315.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid is sourced from PubChem (CID 89456457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).