3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole

C33H25Cl3F2N4O — CID 174653818

IUPAC3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole
SMILESCN1OC(c2ccc(Cl)cc2)=CC1(C)c1cccnc1.Cc1nnc(Cl)c(-c2c(F)cccc2F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl2F2N2.C16H15ClN2O/c1-9-14(10-5-7-11(18)8-6-10)16(17(19)23-22-9)15-12(20)3-2-4-13(15)21;1-16(13-4-3-9-18-11-13)10-15(20-19(16)2)12-5-7-14(17)8-6-12/h2-8H,1H3;3-11H,1-2H3
InChIKeyPKMWXAHJHWQTNI-UHFFFAOYSA-N
MW637.95 g/mol
LogP9.57
Rot. Bonds4

About 3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole

3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole (PubChem CID 174653818) has the molecular formula C33H25Cl3F2N4O and a molecular weight of 637.95 g/mol. Its IUPAC name is 3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole.

Molecular Properties

Compound Name3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole
PubChem CID174653818
Molecular FormulaC33H25Cl3F2N4O
Molecular Weight637.95 g/mol
Exact Mass636.11
IUPAC Name3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole
SMILESCN1OC(c2ccc(Cl)cc2)=CC1(C)c1cccnc1.Cc1nnc(Cl)c(-c2c(F)cccc2F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl2F2N2.C16H15ClN2O/c1-9-14(10-5-7-11(18)8-6-10)16(17(19)23-22-9)15-12(20)3-2-4-13(15)21;1-16(13-4-3-9-18-11-13)10-15(20-19(16)2)12-5-7-14(17)8-6-12/h2-8H,1H3;3-11H,1-2H3
InChIKeyPKMWXAHJHWQTNI-UHFFFAOYSA-N
XLogP9.57
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.95
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[4-(4-chlorophenyl)sulfanylphenyl]-6-methyl-4-(2,4,6-trifluorophenyl)pyridazine
CID 87511139
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CID 87511389
3-[2-[1-(2,4-dichlorophenyl)ethyl]-1,3-dioxolan-2-yl]pyridine
CID 20504188
3-chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-ethynylphenyl)-6-methylpyridazine
CID 87371063
3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorohexyl)-6-methylpyridazine
CID 152511528
(6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione
CID 118341544
ethane;3-(1-methylcyclobutyl)pyridine
CID 142353863
4-[5-(4-chlorophenyl)-1,3-dimethylpyrazol-4-yl]pyridine
CID 22037545
2-(4-chlorophenyl)-3-fluoropyridine
CID 66678603
3-(1-chloro-2,2,3,3-tetramethylcyclopropyl)pyridine
CID 13486942
4-(2,6-difluorophenyl)-5-(3,5-dimethoxyphenyl)-3-fluoro-6-methylpyridazine
CID 66926845
3,6-dichloro-4-(3-chlorophenyl)-5-(2,4,6-trifluorophenyl)pyridazine
CID 87542512

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole?
The IUPAC name of 3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole (CID 174653818) is 3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole.
What is the SMILES notation for 3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole?
The canonical SMILES for 3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole is CN1OC(c2ccc(Cl)cc2)=CC1(C)c1cccnc1.Cc1nnc(Cl)c(-c2c(F)cccc2F)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole?
The InChIKey is PKMWXAHJHWQTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F2N2.C16H15ClN2O/c1-9-14(10-5-7-11(18)8-6-10)16(17(19)23-22-9)15-12(20)3-2-4-13(15)21;1-16(13-4-3-9-18-11-13)10-15(20-19(16)2)12-5-7-14(17)8-6-12/h2-8H,1H3;3-11H,1-2H3.
What are the key properties of 3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole?
3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole has a molecular weight of 637.95 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-chlorophenyl)-4-(2,6-difluorophenyl)-6-methylpyridazine;5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazole is sourced from PubChem (CID 174653818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).