N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide

C17H17BrFN3O — CID 139005553

IUPACN-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC(CC2CC2)c2cc(F)cc(Br)c2)cnn1
InChIInChI=1S/C17H17BrFN3O/c1-10-4-13(9-20-22-10)17(23)21-16(5-11-2-3-11)12-6-14(18)8-15(19)7-12/h4,6-9,11,16H,2-3,5H2,1H3,(H,21,23)
InChIKeyPMSJXMMJOSYKPS-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.96
Rot. Bonds5

About N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide

N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide (PubChem CID 139005553) has the molecular formula C17H17BrFN3O and a molecular weight of 378.25 g/mol. Its IUPAC name is N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide
PubChem CID139005553
Molecular FormulaC17H17BrFN3O
Molecular Weight378.25 g/mol
Exact Mass377.05
IUPAC NameN-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)NC(CC2CC2)c2cc(F)cc(Br)c2)cnn1
InChIInChI=1S/C17H17BrFN3O/c1-10-4-13(9-20-22-10)17(23)21-16(5-11-2-3-11)12-6-14(18)8-15(19)7-12/h4,6-9,11,16H,2-3,5H2,1H3,(H,21,23)
InChIKeyPMSJXMMJOSYKPS-UHFFFAOYSA-N
XLogP3.96
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide?
The IUPAC name of N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide (CID 139005553) is N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide.
What is the SMILES notation for N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide?
The canonical SMILES for N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide is Cc1cc(C(=O)NC(CC2CC2)c2cc(F)cc(Br)c2)cnn1.
What is the InChIKey of N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide?
The InChIKey is PMSJXMMJOSYKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O/c1-10-4-13(9-20-22-10)17(23)21-16(5-11-2-3-11)12-6-14(18)8-15(19)7-12/h4,6-9,11,16H,2-3,5H2,1H3,(H,21,23).
What are the key properties of N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide?
N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide has a molecular weight of 378.25 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide is sourced from PubChem (CID 139005553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).