3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione

C20H21ClFN5O2 — CID 4277076

IUPAC3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C20H21ClFN5O2/c1-13-16(17(21)26(25-13)12-14-5-7-15(22)8-6-14)11-23-27-18(28)20(24-19(27)29)9-3-2-4-10-20/h5-8,11H,2-4,9-10,12H2,1H3,(H,24,29)
InChIKeySHBQEVYKPYMRML-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.62
Rot. Bonds4

About 3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 4277076) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is 3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID4277076
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C20H21ClFN5O2/c1-13-16(17(21)26(25-13)12-14-5-7-15(22)8-6-14)11-23-27-18(28)20(24-19(27)29)9-3-2-4-10-20/h5-8,11H,2-4,9-10,12H2,1H3,(H,24,29)
InChIKeySHBQEVYKPYMRML-UHFFFAOYSA-N
XLogP3.62
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 4277076) is 3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of 3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is SHBQEVYKPYMRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-13-16(17(21)26(25-13)12-14-5-7-15(22)8-6-14)11-23-27-18(28)20(24-19(27)29)9-3-2-4-10-20/h5-8,11H,2-4,9-10,12H2,1H3,(H,24,29).
What are the key properties of 3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 417.87 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 4277076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).