2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C18H21F2N3O — CID 94811198

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CC[C@@H](C)c2ccccc21
InChIInChI=1S/C18H21F2N3O/c1-11-8-9-22(16-7-5-4-6-14(11)16)17(24)10-15-12(2)21-23(13(15)3)18(19)20/h4-7,11,18H,8-10H2,1-3H3/t11-/m1/s1
InChIKeyMLDMQHLSQPVHCY-LLVKDONJSA-N
MW333.38 g/mol
LogP3.98
Rot. Bonds3

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 94811198) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID94811198
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CC[C@@H](C)c2ccccc21
InChIInChI=1S/C18H21F2N3O/c1-11-8-9-22(16-7-5-4-6-14(11)16)17(24)10-15-12(2)21-23(13(15)3)18(19)20/h4-7,11,18H,8-10H2,1-3H3/t11-/m1/s1
InChIKeyMLDMQHLSQPVHCY-LLVKDONJSA-N
XLogP3.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 94811198) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is Cc1nn(C(F)F)c(C)c1CC(=O)N1CC[C@@H](C)c2ccccc21.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is MLDMQHLSQPVHCY-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-11-8-9-22(16-7-5-4-6-14(11)16)17(24)10-15-12(2)21-23(13(15)3)18(19)20/h4-7,11,18H,8-10H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 333.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 94811198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).