3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione

C20H19ClF3N5O2 — CID 3641430

IUPAC3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C20H19ClF3N5O2/c1-12-15(11-25-29-17(30)19(26-18(29)31)8-3-2-4-9-19)16(21)28(27-12)14-7-5-6-13(10-14)20(22,23)24/h5-7,10-11H,2-4,8-9H2,1H3,(H,26,31)
InChIKeyYIFHHZZQIWPGEM-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.44
Rot. Bonds3

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

3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 3641430) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID3641430
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC Name3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C20H19ClF3N5O2/c1-12-15(11-25-29-17(30)19(26-18(29)31)8-3-2-4-9-19)16(21)28(27-12)14-7-5-6-13(10-14)20(22,23)24/h5-7,10-11H,2-4,8-9H2,1H3,(H,26,31)
InChIKeyYIFHHZZQIWPGEM-UHFFFAOYSA-N
XLogP4.44
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.44
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-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 3641430) is 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is YIFHHZZQIWPGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2/c1-12-15(11-25-29-17(30)19(26-18(29)31)8-3-2-4-9-19)16(21)28(27-12)14-7-5-6-13(10-14)20(22,23)24/h5-7,10-11H,2-4,8-9H2,1H3,(H,26,31).
What are the key properties of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 453.85 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 3641430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).