7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

C13H15ClN4O3 — CID 70770814

IUPAC7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCN(C(=O)CCn3cc(Cl)cn3)C2)C(=O)N1
InChIInChI=1S/C13H15ClN4O3/c14-9-6-15-18(7-9)3-1-11(20)17-4-2-13(8-17)5-10(19)16-12(13)21/h6-7H,1-5,8H2,(H,16,19,21)
InChIKeyYPCSAECLXYHGRI-UHFFFAOYSA-N
MW310.74 g/mol
LogP0.19
Rot. Bonds3

About 7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione (PubChem CID 70770814) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is 7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
PubChem CID70770814
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCN(C(=O)CCn3cc(Cl)cn3)C2)C(=O)N1
InChIInChI=1S/C13H15ClN4O3/c14-9-6-15-18(7-9)3-1-11(20)17-4-2-13(8-17)5-10(19)16-12(13)21/h6-7H,1-5,8H2,(H,16,19,21)
InChIKeyYPCSAECLXYHGRI-UHFFFAOYSA-N
XLogP0.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
CID 95712905
7-[4-(4-fluorophenyl)-4-oxobutanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70738862
8-[3-(4-chloropyrazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70764812
3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
CID 97147113
N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide
CID 56886673
1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354851
(5S)-7-[3-[5-(4-methylphenyl)furan-2-yl]propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 96578508
(5S)-7-[2-(1-methylindol-3-yl)sulfanylacetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 96574272
3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one
CID 167881017
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
3-(4-chloropyrazol-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 70752053
4-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
CID 70774021

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione (CID 70770814) is 7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCN(C(=O)CCn3cc(Cl)cn3)C2)C(=O)N1.
What is the InChIKey of 7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione?
The InChIKey is YPCSAECLXYHGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c14-9-6-15-18(7-9)3-1-11(20)17-4-2-13(8-17)5-10(19)16-12(13)21/h6-7H,1-5,8H2,(H,16,19,21).
What are the key properties of 7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione?
7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione has a molecular weight of 310.74 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 70770814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).