4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one

C19H23N3O2 — CID 21205161

IUPAC4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one
SMILESCc1c(/N=C2\CC(=O)CC(C)(C)C2)c(=O)n(C)n1-c1ccccc1
InChIInChI=1S/C19H23N3O2/c1-13-17(20-14-10-16(23)12-19(2,3)11-14)18(24)21(4)22(13)15-8-6-5-7-9-15/h5-9H,10-12H2,1-4H3/b20-14+
InChIKeyNHSJZZPQBPIUGI-XSFVSMFZSA-N
MW325.41 g/mol
LogP3.34
Rot. Bonds2

About 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one

4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one (PubChem CID 21205161) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one
PubChem CID21205161
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one
SMILESCc1c(/N=C2\CC(=O)CC(C)(C)C2)c(=O)n(C)n1-c1ccccc1
InChIInChI=1S/C19H23N3O2/c1-13-17(20-14-10-16(23)12-19(2,3)11-14)18(24)21(4)22(13)15-8-6-5-7-9-15/h5-9H,10-12H2,1-4H3/b20-14+
InChIKeyNHSJZZPQBPIUGI-XSFVSMFZSA-N
XLogP3.34
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one?
The IUPAC name of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one (CID 21205161) is 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one is Cc1c(/N=C2\CC(=O)CC(C)(C)C2)c(=O)n(C)n1-c1ccccc1.
What is the InChIKey of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one?
The InChIKey is NHSJZZPQBPIUGI-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13-17(20-14-10-16(23)12-19(2,3)11-14)18(24)21(4)22(13)15-8-6-5-7-9-15/h5-9H,10-12H2,1-4H3/b20-14+.
What are the key properties of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one?
4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one has a molecular weight of 325.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one is sourced from PubChem (CID 21205161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).