6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C14H18N4O5 — CID 119175651

IUPAC6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)CCn1cc([N+](=O)[O-])cn1)CC2
InChIInChI=1S/C14H18N4O5/c19-12(1-4-17-9-10(8-15-17)18(22)23)16-5-2-14(3-6-16)7-11(14)13(20)21/h8-9,11H,1-7H2,(H,20,21)
InChIKeyQNDLSUMVYKIHLY-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.89
Rot. Bonds5

About 6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175651) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175651
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)CCn1cc([N+](=O)[O-])cn1)CC2
InChIInChI=1S/C14H18N4O5/c19-12(1-4-17-9-10(8-15-17)18(22)23)16-5-2-14(3-6-16)7-11(14)13(20)21/h8-9,11H,1-7H2,(H,20,21)
InChIKeyQNDLSUMVYKIHLY-UHFFFAOYSA-N
XLogP0.89
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.89
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

1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 4769356
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19558492
1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236475
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 60573569
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
6-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136530
1-[(3R)-3-(2-methylpropyl)morpholin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 95380674
6-(3-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174572
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175651) is 6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)CCn1cc([N+](=O)[O-])cn1)CC2.
What is the InChIKey of 6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is QNDLSUMVYKIHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5/c19-12(1-4-17-9-10(8-15-17)18(22)23)16-5-2-14(3-6-16)7-11(14)13(20)21/h8-9,11H,1-7H2,(H,20,21).
What are the key properties of 6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).