8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid

C19H28ClN5O5 — CID 171322772

IUPAC8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid
SMILESCC(C)CN1C(=O)N(C)C(=O)C12CCN(C(=O)CCn1cc(Cl)cn1)CC2.O=CO
InChIInChI=1S/C18H26ClN5O3.CH2O2/c1-13(2)11-24-17(27)21(3)16(26)18(24)5-8-22(9-6-18)15(25)4-7-23-12-14(19)10-20-23;2-1-3/h10,12-13H,4-9,11H2,1-3H3;1H,(H,2,3)
InChIKeyKNUUTJFJSCODCS-UHFFFAOYSA-N
MW441.92 g/mol
LogP1.54
Rot. Bonds5

About 8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid

8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid (PubChem CID 171322772) has the molecular formula C19H28ClN5O5 and a molecular weight of 441.92 g/mol. Its IUPAC name is 8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid.

Molecular Properties

Compound Name8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid
PubChem CID171322772
Molecular FormulaC19H28ClN5O5
Molecular Weight441.92 g/mol
Exact Mass441.18
IUPAC Name8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid
SMILESCC(C)CN1C(=O)N(C)C(=O)C12CCN(C(=O)CCn1cc(Cl)cn1)CC2.O=CO
InChIInChI=1S/C18H26ClN5O3.CH2O2/c1-13(2)11-24-17(27)21(3)16(26)18(24)5-8-22(9-6-18)15(25)4-7-23-12-14(19)10-20-23;2-1-3/h10,12-13H,4-9,11H2,1-3H3;1H,(H,2,3)
InChIKeyKNUUTJFJSCODCS-UHFFFAOYSA-N
XLogP1.54
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(2-methylpropyl)-8-(3-pyridin-4-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165426641
3-methyl-1-(2-methylpropyl)-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428440
8-[2-(2,4-difluorophenyl)acetyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428635
7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70770814
N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide
CID 56886673
formic acid;3-(2-hydroxyethyl)-8-(1H-imidazole-5-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 171322569
acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 171322572
3-methyl-1-(2-methylpropyl)-8-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165418306
3-(4-chloropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 19542099
3-methyl-8-(3-methylimidazo[4,5-b]pyridine-7-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165418309
8-(4-chloro-1-methylpyrrole-2-carbonyl)-3-ethyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166613314
3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
CID 95712905

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid?
The IUPAC name of 8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid (CID 171322772) is 8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid.
What is the SMILES notation for 8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid?
The canonical SMILES for 8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid is CC(C)CN1C(=O)N(C)C(=O)C12CCN(C(=O)CCn1cc(Cl)cn1)CC2.O=CO.
What is the InChIKey of 8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid?
The InChIKey is KNUUTJFJSCODCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O3.CH2O2/c1-13(2)11-24-17(27)21(3)16(26)18(24)5-8-22(9-6-18)15(25)4-7-23-12-14(19)10-20-23;2-1-3/h10,12-13H,4-9,11H2,1-3H3;1H,(H,2,3).
What are the key properties of 8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid?
8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid has a molecular weight of 441.92 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-chloropyrazol-1-yl)propanoyl]-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;formic acid is sourced from PubChem (CID 171322772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).