[4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone

C23H19ClF2N6O — CID 171489190

IUPAC[4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone
SMILESCC1c2ccccc2C(c2cnn(C)c2Cl)CN1C(=O)c1cnn(-c2ccc(F)cc2F)n1
InChIInChI=1S/C23H19ClF2N6O/c1-13-15-5-3-4-6-16(15)18(17-10-27-30(2)22(17)24)12-31(13)23(33)20-11-28-32(29-20)21-8-7-14(25)9-19(21)26/h3-11,13,18H,12H2,1-2H3
InChIKeyQIMKWBWUDHJUDU-UHFFFAOYSA-N
MW468.90 g/mol
LogP4.28
Rot. Bonds3

About [4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone

[4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone (PubChem CID 171489190) has the molecular formula C23H19ClF2N6O and a molecular weight of 468.90 g/mol. Its IUPAC name is [4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone
PubChem CID171489190
Molecular FormulaC23H19ClF2N6O
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Name[4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone
SMILESCC1c2ccccc2C(c2cnn(C)c2Cl)CN1C(=O)c1cnn(-c2ccc(F)cc2F)n1
InChIInChI=1S/C23H19ClF2N6O/c1-13-15-5-3-4-6-16(15)18(17-10-27-30(2)22(17)24)12-31(13)23(33)20-11-28-32(29-20)21-8-7-14(25)9-19(21)26/h3-11,13,18H,12H2,1-2H3
InChIKeyQIMKWBWUDHJUDU-UHFFFAOYSA-N
XLogP4.28
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone
CID 171648826
[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 177169460
[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 178047239
[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 177169465
1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113522
[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982591
[2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]-(2-phenyltriazol-4-yl)methanone
CID 122329340
(4-methyl-2-phenylpiperazin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 51266707
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119597279
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416395
[(2S)-2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)triazol-4-yl]methanone
CID 124573478
[5-(2-chloroethylideneamino)-1-ethenylpyrazol-3-yl]-(1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 173476201

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone?
The IUPAC name of [4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone (CID 171489190) is [4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone?
The canonical SMILES for [4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone is CC1c2ccccc2C(c2cnn(C)c2Cl)CN1C(=O)c1cnn(-c2ccc(F)cc2F)n1.
What is the InChIKey of [4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone?
The InChIKey is QIMKWBWUDHJUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N6O/c1-13-15-5-3-4-6-16(15)18(17-10-27-30(2)22(17)24)12-31(13)23(33)20-11-28-32(29-20)21-8-7-14(25)9-19(21)26/h3-11,13,18H,12H2,1-2H3.
What are the key properties of [4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone?
[4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone has a molecular weight of 468.90 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 171489190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).