3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione

C18H17ClF3N5O2 — CID 3572256

IUPAC3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCCC1(C)NC(=O)N(N=Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)C1=O
InChIInChI=1S/C18H17ClF3N5O2/c1-4-17(3)15(28)27(16(29)24-17)23-9-13-10(2)25-26(14(13)19)12-7-5-6-11(8-12)18(20,21)22/h5-9H,4H2,1-3H3,(H,24,29)
InChIKeyYLNSTQSZWNKFRF-UHFFFAOYSA-N
MW427.81 g/mol
LogP3.91
Rot. Bonds4

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

3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione (PubChem CID 3572256) has the molecular formula C18H17ClF3N5O2 and a molecular weight of 427.81 g/mol. Its IUPAC name is 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
PubChem CID3572256
Molecular FormulaC18H17ClF3N5O2
Molecular Weight427.81 g/mol
Exact Mass427.10
IUPAC Name3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCCC1(C)NC(=O)N(N=Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)C1=O
InChIInChI=1S/C18H17ClF3N5O2/c1-4-17(3)15(28)27(16(29)24-17)23-9-13-10(2)25-26(14(13)19)12-7-5-6-11(8-12)18(20,21)22/h5-9H,4H2,1-3H3,(H,24,29)
InChIKeyYLNSTQSZWNKFRF-UHFFFAOYSA-N
XLogP3.91
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 53.91
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]-5-ethyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione (CID 3572256) is 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione is CCC1(C)NC(=O)N(N=Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)C1=O.
What is the InChIKey of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
The InChIKey is YLNSTQSZWNKFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2/c1-4-17(3)15(28)27(16(29)24-17)23-9-13-10(2)25-26(14(13)19)12-7-5-6-11(8-12)18(20,21)22/h5-9H,4H2,1-3H3,(H,24,29).
What are the key properties of 3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione?
3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-5-ethyl-5-methylimidazolidine-2,4-dione has a molecular weight of 427.81 g/mol, XLogP of 3.91, 4 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]-5-ethyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 3572256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).