1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine

C19H21BrFN5O — CID 172547143

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine
SMILES[C-]#[N+]c1c(OC2CC2)cc(N2CC(N(C)C)C2)c(F)c1-c1c(Br)cnn1C
InChIInChI=1S/C19H21BrFN5O/c1-22-18-15(27-12-5-6-12)7-14(26-9-11(10-26)24(2)3)17(21)16(18)19-13(20)8-23-25(19)4/h7-8,11-12H,5-6,9-10H2,2-4H3
InChIKeyJXNFPWGPKCWBLG-UHFFFAOYSA-N
MW434.31 g/mol
LogP3.83
Rot. Bonds5

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine (PubChem CID 172547143) has the molecular formula C19H21BrFN5O and a molecular weight of 434.31 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine
PubChem CID172547143
Molecular FormulaC19H21BrFN5O
Molecular Weight434.31 g/mol
Exact Mass433.09
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine
SMILES[C-]#[N+]c1c(OC2CC2)cc(N2CC(N(C)C)C2)c(F)c1-c1c(Br)cnn1C
InChIInChI=1S/C19H21BrFN5O/c1-22-18-15(27-12-5-6-12)7-14(26-9-11(10-26)24(2)3)17(21)16(18)19-13(20)8-23-25(19)4/h7-8,11-12H,5-6,9-10H2,2-4H3
InChIKeyJXNFPWGPKCWBLG-UHFFFAOYSA-N
XLogP3.83
TPSA37.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine (CID 172547143) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine is [C-]#[N+]c1c(OC2CC2)cc(N2CC(N(C)C)C2)c(F)c1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine?
The InChIKey is JXNFPWGPKCWBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN5O/c1-22-18-15(27-12-5-6-12)7-14(26-9-11(10-26)24(2)3)17(21)16(18)19-13(20)8-23-25(19)4/h7-8,11-12H,5-6,9-10H2,2-4H3.
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine has a molecular weight of 434.31 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 172547143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).