4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

C16H15N3O2 — CID 887066

IUPAC4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Cc1ccco1
InChIInChI=1S/C16H15N3O2/c1-12-15(11-17-10-14-8-5-9-21-14)16(20)19(18-12)13-6-3-2-4-7-13/h2-9,11,18H,10H2,1H3/b17-11+
InChIKeySYBHWUDQALNICC-GZTJUZNOSA-N
MW281.31 g/mol
LogP2.69
Rot. Bonds4

About 4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 887066) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID887066
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Cc1ccco1
InChIInChI=1S/C16H15N3O2/c1-12-15(11-17-10-14-8-5-9-21-14)16(20)19(18-12)13-6-3-2-4-7-13/h2-9,11,18H,10H2,1H3/b17-11+
InChIKeySYBHWUDQALNICC-GZTJUZNOSA-N
XLogP2.69
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 887066) is 4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Cc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is SYBHWUDQALNICC-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12-15(11-17-10-14-8-5-9-21-14)16(20)19(18-12)13-6-3-2-4-7-13/h2-9,11,18H,10H2,1H3/b17-11+.
What are the key properties of 4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 281.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 887066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).