4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one

C16H20FN3O2 — CID 174356710

IUPAC4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCC/C(=C(/O)NC)C(c1ccc(F)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H20FN3O2/c1-4-12(15(21)18-3)14(10-5-7-11(17)8-6-10)13-9(2)19-20-16(13)22/h5-8,14,18,21H,4H2,1-3H3,(H2,19,20,22)/b15-12-
InChIKeyDCPVSZWMVDFDFE-QINSGFPZSA-N
MW305.35 g/mol
LogP2.68
Rot. Bonds5

About 4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 174356710) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID174356710
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCC/C(=C(/O)NC)C(c1ccc(F)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H20FN3O2/c1-4-12(15(21)18-3)14(10-5-7-11(17)8-6-10)13-9(2)19-20-16(13)22/h5-8,14,18,21H,4H2,1-3H3,(H2,19,20,22)/b15-12-
InChIKeyDCPVSZWMVDFDFE-QINSGFPZSA-N
XLogP2.68
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 174356710) is 4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one is CC/C(=C(/O)NC)C(c1ccc(F)cc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is DCPVSZWMVDFDFE-QINSGFPZSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-4-12(15(21)18-3)14(10-5-7-11(17)8-6-10)13-9(2)19-20-16(13)22/h5-8,14,18,21H,4H2,1-3H3,(H2,19,20,22)/b15-12-.
What are the key properties of 4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 305.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 174356710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).