2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

C20H18ClF4N5O — CID 73335334

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
SMILESCc1nn(-c2ccc(F)cc2)c2c1N(C(=O)Cn1nc(C(F)(F)F)c(Cl)c1C)CCC2
InChIInChI=1S/C20H18ClF4N5O/c1-11-18-15(30(26-11)14-7-5-13(22)6-8-14)4-3-9-28(18)16(31)10-29-12(2)17(21)19(27-29)20(23,24)25/h5-8H,3-4,9-10H2,1-2H3
InChIKeyBLBRULBJVQLPFR-UHFFFAOYSA-N
MW455.84 g/mol
LogP4.48
Rot. Bonds3

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (PubChem CID 73335334) has the molecular formula C20H18ClF4N5O and a molecular weight of 455.84 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
PubChem CID73335334
Molecular FormulaC20H18ClF4N5O
Molecular Weight455.84 g/mol
Exact Mass455.11
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
SMILESCc1nn(-c2ccc(F)cc2)c2c1N(C(=O)Cn1nc(C(F)(F)F)c(Cl)c1C)CCC2
InChIInChI=1S/C20H18ClF4N5O/c1-11-18-15(30(26-11)14-7-5-13(22)6-8-14)4-3-9-28(18)16(31)10-29-12(2)17(21)19(27-29)20(23,24)25/h5-8H,3-4,9-10H2,1-2H3
InChIKeyBLBRULBJVQLPFR-UHFFFAOYSA-N
XLogP4.48
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.84
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
CID 134424627
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methylbutan-1-one
CID 73335540
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[5-(4-fluorophenyl)sulfonyl-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 69203505
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl chloride
CID 19620719
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 143061684
2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)acetic acid;2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 158812608
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 1129699
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 40653162
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843262
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 21071114
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone
CID 163792870

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (CID 73335334) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is Cc1nn(-c2ccc(F)cc2)c2c1N(C(=O)Cn1nc(C(F)(F)F)c(Cl)c1C)CCC2.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
The InChIKey is BLBRULBJVQLPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N5O/c1-11-18-15(30(26-11)14-7-5-13(22)6-8-14)4-3-9-28(18)16(31)10-29-12(2)17(21)19(27-29)20(23,24)25/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone has a molecular weight of 455.84 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 73335334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).