3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine

C20H13ClF2N2O — CID 87371063

IUPAC3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine
SMILESC#Cc1ccc(-c2c(C)nnc(Cl)c2-c2c(F)cc(OC)cc2F)cc1
InChIInChI=1S/C20H13ClF2N2O/c1-4-12-5-7-13(8-6-12)17-11(2)24-25-20(21)19(17)18-15(22)9-14(26-3)10-16(18)23/h1,5-10H,2-3H3
InChIKeyJJSMDWAMYMECKT-UHFFFAOYSA-N
MW370.79 g/mol
LogP5.04
Rot. Bonds3

About 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine

3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine (PubChem CID 87371063) has the molecular formula C20H13ClF2N2O and a molecular weight of 370.79 g/mol. Its IUPAC name is 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine.

Molecular Properties

Compound Name3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine
PubChem CID87371063
Molecular FormulaC20H13ClF2N2O
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine
SMILESC#Cc1ccc(-c2c(C)nnc(Cl)c2-c2c(F)cc(OC)cc2F)cc1
InChIInChI=1S/C20H13ClF2N2O/c1-4-12-5-7-13(8-6-12)17-11(2)24-25-20(21)19(17)18-15(22)9-14(26-3)10-16(18)23/h1,5-10H,2-3H3
InChIKeyJJSMDWAMYMECKT-UHFFFAOYSA-N
XLogP5.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.79
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine
CID 87511139
4-(2,6-difluorophenyl)-5-(3,5-dimethoxyphenyl)-3-fluoro-6-methylpyridazine
CID 66926845
3-chloro-5-(4-cyclopropylphenyl)-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine
CID 87511389
2-[6-chloro-5-(2,6-difluorophenyl)-4-(3,5-dimethoxyphenyl)pyridazin-3-yl]acetonitrile
CID 86665919
3-chloro-5-[4-(cyclopropylmethyl)phenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine
CID 87511570
4-(2,6-difluoro-4-methoxyphenyl)-1,3,5-trimethylpyrazole
CID 142521622
3-chloro-5-(3,5-dimethoxyphenyl)-4-(2,4,6-trifluorophenyl)pyridazine
CID 86665914
4-chloro-5-(2,6-difluorophenyl)-6-(3,5-dimethoxyphenyl)-2-methylpyrimidine
CID 167474381
[3-[3-chloro-5-(3,5-dimethoxyphenyl)-6-(2-fluorophenyl)pyridazin-4-yl]-2,4,6-trifluorophenyl]-trimethylsilane
CID 86653966
4-[4-(4-ethynylphenyl)-2,6-dimethylphenyl]-N,N-bis(4-methoxyphenyl)-3,5-dimethylaniline
CID 102101116
1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene
CID 141026509
5-ethynyl-2-(2-fluoro-4-methoxyphenyl)pyridine
CID 175646954

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine?
The IUPAC name of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine (CID 87371063) is 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine.
What is the SMILES notation for 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine?
The canonical SMILES for 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine is C#Cc1ccc(-c2c(C)nnc(Cl)c2-c2c(F)cc(OC)cc2F)cc1.
What is the InChIKey of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine?
The InChIKey is JJSMDWAMYMECKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N2O/c1-4-12-5-7-13(8-6-12)17-11(2)24-25-20(21)19(17)18-15(22)9-14(26-3)10-16(18)23/h1,5-10H,2-3H3.
What are the key properties of 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine?
3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine has a molecular weight of 370.79 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine is sourced from PubChem (CID 87371063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).