[1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine

C19H23ClF3N3O2 — CID 118061264

IUPAC[1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(CN)CC(F)(F)C1
InChIInChI=1S/C19H23ClF3N3O2/c1-3-27-17(28-4-2)16-8-15(12-5-6-14(21)13(20)7-12)25-26(16)18(11-24)9-19(22,23)10-18/h5-8,17H,3-4,9-11,24H2,1-2H3
InChIKeyDOCBXOCMVCKALM-UHFFFAOYSA-N
MW417.86 g/mol
LogP4.50
Rot. Bonds8

About [1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine

[1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine (PubChem CID 118061264) has the molecular formula C19H23ClF3N3O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is [1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine.

Molecular Properties

Compound Name[1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine
PubChem CID118061264
Molecular FormulaC19H23ClF3N3O2
Molecular Weight417.86 g/mol
Exact Mass417.14
IUPAC Name[1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(CN)CC(F)(F)C1
InChIInChI=1S/C19H23ClF3N3O2/c1-3-27-17(28-4-2)16-8-15(12-5-6-14(21)13(20)7-12)25-26(16)18(11-24)9-19(22,23)10-18/h5-8,17H,3-4,9-11,24H2,1-2H3
InChIKeyDOCBXOCMVCKALM-UHFFFAOYSA-N
XLogP4.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile
CID 118061566
1-[3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile
CID 118061734
1-[3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile
CID 118061791
1-[3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-hydroxycyclobutane-1-carbonitrile
CID 118062847
3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole
CID 118085546
3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole
CID 144845463
1-[5-(Diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile
CID 162595581

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine?
The IUPAC name of [1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine (CID 118061264) is [1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine.
What is the SMILES notation for [1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine?
The canonical SMILES for [1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine is CCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(CN)CC(F)(F)C1.
What is the InChIKey of [1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine?
The InChIKey is DOCBXOCMVCKALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N3O2/c1-3-27-17(28-4-2)16-8-15(12-5-6-14(21)13(20)7-12)25-26(16)18(11-24)9-19(22,23)10-18/h5-8,17H,3-4,9-11,24H2,1-2H3.
What are the key properties of [1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine?
[1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine has a molecular weight of 417.86 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine is sourced from PubChem (CID 118061264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).