[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane

C20H23ClF3N3O — CID 145304527

IUPAC[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane
SMILESCC.Cc1nn(C(=O)c2c(Cl)cccc2C2(C(F)(F)F)CC2)c2c1NCCC2
InChIInChI=1S/C18H17ClF3N3O.C2H6/c1-10-15-13(6-3-9-23-15)25(24-10)16(26)14-11(4-2-5-12(14)19)17(7-8-17)18(20,21)22;1-2/h2,4-5,23H,3,6-9H2,1H3;1-2H3
InChIKeyQUTOFZKCNYSKIB-UHFFFAOYSA-N
MW413.87 g/mol
LogP5.51
Rot. Bonds2

About [2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane

[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane (PubChem CID 145304527) has the molecular formula C20H23ClF3N3O and a molecular weight of 413.87 g/mol. Its IUPAC name is [2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane.

Molecular Properties

Compound Name[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane
PubChem CID145304527
Molecular FormulaC20H23ClF3N3O
Molecular Weight413.87 g/mol
Exact Mass413.15
IUPAC Name[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane
SMILESCC.Cc1nn(C(=O)c2c(Cl)cccc2C2(C(F)(F)F)CC2)c2c1NCCC2
InChIInChI=1S/C18H17ClF3N3O.C2H6/c1-10-15-13(6-3-9-23-15)25(24-10)16(26)14-11(4-2-5-12(14)19)17(7-8-17)18(20,21)22;1-2/h2,4-5,23H,3,6-9H2,1H3;1-2H3
InChIKeyQUTOFZKCNYSKIB-UHFFFAOYSA-N
XLogP5.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
CID 129080656
2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid
CID 122458061
ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 145304560
5-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxypyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129080895
4-[(6R)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxypyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 155803058
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohexa-1,4-diene-1-carboxylic acid
CID 145304600
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122492585
4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155337516
4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155337497
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-6-formyl-5,7-dihydro-4H-indazol-3-yl]-3-fluorobenzoic acid
CID 155365899
[2-chloro-6-(trifluoromethyl)phenyl]-(3-methylindazol-1-yl)methanone;ethane
CID 144574802
1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
CID 135365397

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane?
The IUPAC name of [2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane (CID 145304527) is [2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane.
What is the SMILES notation for [2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane?
The canonical SMILES for [2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane is CC.Cc1nn(C(=O)c2c(Cl)cccc2C2(C(F)(F)F)CC2)c2c1NCCC2.
What is the InChIKey of [2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane?
The InChIKey is QUTOFZKCNYSKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O.C2H6/c1-10-15-13(6-3-9-23-15)25(24-10)16(26)14-11(4-2-5-12(14)19)17(7-8-17)18(20,21)22;1-2/h2,4-5,23H,3,6-9H2,1H3;1-2H3.
What are the key properties of [2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane?
[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane has a molecular weight of 413.87 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane is sourced from PubChem (CID 145304527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).