4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C16H14ClN3O2 — CID 767995

IUPAC4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(Cl)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H14ClN3O2/c1-11-15(18-10-13-8-9-14(17)22-13)16(21)20(19(11)2)12-6-4-3-5-7-12/h3-10H,1-2H3/b18-10+
InChIKeyRXDIGTFKVBTHBJ-VCHYOVAHSA-N
MW315.76 g/mol
LogP3.48
Rot. Bonds3

About 4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 767995) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID767995
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(Cl)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H14ClN3O2/c1-11-15(18-10-13-8-9-14(17)22-13)16(21)20(19(11)2)12-6-4-3-5-7-12/h3-10H,1-2H3/b18-10+
InChIKeyRXDIGTFKVBTHBJ-VCHYOVAHSA-N
XLogP3.48
TPSA52.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.48
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-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 767995) is 4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(Cl)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is RXDIGTFKVBTHBJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-11-15(18-10-13-8-9-14(17)22-13)16(21)20(19(11)2)12-6-4-3-5-7-12/h3-10H,1-2H3/b18-10+.
What are the key properties of 4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 315.76 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 767995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).