1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine

C22H18ClF2N3O — CID 29090015

IUPAC1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine
SMILESCOc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)cc1
InChIInChI=1S/C22H18ClF2N3O/c1-13-20-18(21(24)25)11-19(15-6-8-17(29-2)9-7-15)26-22(20)28(27-13)12-14-4-3-5-16(23)10-14/h3-11,21H,12H2,1-2H3
InChIKeyLMWIABDHBRGBNQ-UHFFFAOYSA-N
MW413.86 g/mol
LogP6.05
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine

1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine (PubChem CID 29090015) has the molecular formula C22H18ClF2N3O and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine
PubChem CID29090015
Molecular FormulaC22H18ClF2N3O
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine
SMILESCOc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)cc1
InChIInChI=1S/C22H18ClF2N3O/c1-13-20-18(21(24)25)11-19(15-6-8-17(29-2)9-7-15)26-22(20)28(27-13)12-14-4-3-5-16(23)10-14/h3-11,21H,12H2,1-2H3
InChIKeyLMWIABDHBRGBNQ-UHFFFAOYSA-N
XLogP6.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,8-Dichloro-2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 72705473
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327841
6,8-Dichloro-2-(2-(1-(4-methoxybenzyl)-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl)ethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 72705474
2-(4-Methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 754731
2-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329459
4-(2-{4-[2-(Dimethylamino)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 16103245
Pyrazolo[1,5-a]-1,3,5-triazine, 12-36
CID 42618198
4-(3-{4-[2-(Dimethylamino)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl)phenol
CID 135547715
3-(2-Methoxyphenyl)-2,5-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidine
CID 977660
3-Fluoropropyl 4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl ether
CID 3692931
5-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 3701632
5-(3-Fluoro-4-methoxyphenyl)-6-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 4435429

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine (CID 29090015) is 1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine is COc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine?
The InChIKey is LMWIABDHBRGBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O/c1-13-20-18(21(24)25)11-19(15-6-8-17(29-2)9-7-15)26-22(20)28(27-13)12-14-4-3-5-16(23)10-14/h3-11,21H,12H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine?
1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine has a molecular weight of 413.86 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 29090015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).