[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid

C11H17N5O5 — CID 89456612

IUPAC[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@H](NC(=O)O)[C@@H](O)CC1
InChIInChI=1S/C11H17N5O5/c1-14-10(8(6-12-14)16(20)21)15-4-2-7(13-11(18)19)9(17)3-5-15/h6-7,9,13,17H,2-5H2,1H3,(H,18,19)/t7-,9-/m0/s1
InChIKeyXJPFHSUWBFUPAA-CBAPKCEASA-N
MW299.29 g/mol
LogP-0.07
Rot. Bonds3

About [(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid

[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid (PubChem CID 89456612) has the molecular formula C11H17N5O5 and a molecular weight of 299.29 g/mol. Its IUPAC name is [(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid.

Molecular Properties

Compound Name[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
PubChem CID89456612
Molecular FormulaC11H17N5O5
Molecular Weight299.29 g/mol
Exact Mass299.12
IUPAC Name[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@H](NC(=O)O)[C@@H](O)CC1
InChIInChI=1S/C11H17N5O5/c1-14-10(8(6-12-14)16(20)21)15-4-2-7(13-11(18)19)9(17)3-5-15/h6-7,9,13,17H,2-5H2,1H3,(H,18,19)/t7-,9-/m0/s1
InChIKeyXJPFHSUWBFUPAA-CBAPKCEASA-N
XLogP-0.07
TPSA133.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
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 [(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
The IUPAC name of [(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid (CID 89456612) is [(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid.
What is the SMILES notation for [(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
The canonical SMILES for [(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid is Cn1ncc([N+](=O)[O-])c1N1CC[C@H](NC(=O)O)[C@@H](O)CC1.
What is the InChIKey of [(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
The InChIKey is XJPFHSUWBFUPAA-CBAPKCEASA-N. The full InChI is InChI=1S/C11H17N5O5/c1-14-10(8(6-12-14)16(20)21)15-4-2-7(13-11(18)19)9(17)3-5-15/h6-7,9,13,17H,2-5H2,1H3,(H,18,19)/t7-,9-/m0/s1.
What are the key properties of [(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid?
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid has a molecular weight of 299.29 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid is sourced from PubChem (CID 89456612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).