[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid

C13H19FN4O5 — CID 89456989

IUPAC[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid
SMILESCON(C(=O)O)C1CCCC(F)(c2c([N+](=O)[O-])cnn2C)CC1
InChIInChI=1S/C13H19FN4O5/c1-16-11(10(8-15-16)18(21)22)13(14)6-3-4-9(5-7-13)17(23-2)12(19)20/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyKVGSYXZYCMUYQW-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.37
Rot. Bonds4

About [4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid

[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid (PubChem CID 89456989) has the molecular formula C13H19FN4O5 and a molecular weight of 330.32 g/mol. Its IUPAC name is [4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid.

Molecular Properties

Compound Name[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid
PubChem CID89456989
Molecular FormulaC13H19FN4O5
Molecular Weight330.32 g/mol
Exact Mass330.13
IUPAC Name[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid
SMILESCON(C(=O)O)C1CCCC(F)(c2c([N+](=O)[O-])cnn2C)CC1
InChIInChI=1S/C13H19FN4O5/c1-16-11(10(8-15-16)18(21)22)13(14)6-3-4-9(5-7-13)17(23-2)12(19)20/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyKVGSYXZYCMUYQW-UHFFFAOYSA-N
XLogP2.37
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid?
The IUPAC name of [4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid (CID 89456989) is [4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid.
What is the SMILES notation for [4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid?
The canonical SMILES for [4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid is CON(C(=O)O)C1CCCC(F)(c2c([N+](=O)[O-])cnn2C)CC1.
What is the InChIKey of [4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid?
The InChIKey is KVGSYXZYCMUYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O5/c1-16-11(10(8-15-16)18(21)22)13(14)6-3-4-9(5-7-13)17(23-2)12(19)20/h8-9H,3-7H2,1-2H3,(H,19,20).
What are the key properties of [4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid?
[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid has a molecular weight of 330.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-methoxycarbamic acid is sourced from PubChem (CID 89456989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).