1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione

C12H16ClN5O2 — CID 85039913

IUPAC1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione
SMILESCCCCn1nc(C)c(C=NN2CC(=O)NC2=O)c1Cl
InChIInChI=1S/C12H16ClN5O2/c1-3-4-5-17-11(13)9(8(2)16-17)6-14-18-7-10(19)15-12(18)20/h6H,3-5,7H2,1-2H3,(H,15,19,20)
InChIKeyNWWQMCNFRNGLDH-UHFFFAOYSA-N
MW297.75 g/mol
LogP1.53
Rot. Bonds5

About 1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione

1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione (PubChem CID 85039913) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione
PubChem CID85039913
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione
SMILESCCCCn1nc(C)c(C=NN2CC(=O)NC2=O)c1Cl
InChIInChI=1S/C12H16ClN5O2/c1-3-4-5-17-11(13)9(8(2)16-17)6-14-18-7-10(19)15-12(18)20/h6H,3-5,7H2,1-2H3,(H,15,19,20)
InChIKeyNWWQMCNFRNGLDH-UHFFFAOYSA-N
XLogP1.53
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 51.53
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 1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione?
The IUPAC name of 1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione (CID 85039913) is 1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione is CCCCn1nc(C)c(C=NN2CC(=O)NC2=O)c1Cl.
What is the InChIKey of 1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione?
The InChIKey is NWWQMCNFRNGLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-3-4-5-17-11(13)9(8(2)16-17)6-14-18-7-10(19)15-12(18)20/h6H,3-5,7H2,1-2H3,(H,15,19,20).
What are the key properties of 1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione?
1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione has a molecular weight of 297.75 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione is sourced from PubChem (CID 85039913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).