1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide

C28H25FN4O2 — CID 44570079

IUPAC1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccccc2F)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C28H25FN4O2/c1-19-17-24(28(35)31(2)26-14-8-6-12-23(26)29)30-33(19)25-13-7-5-11-22(25)27(34)32-16-15-20-9-3-4-10-21(20)18-32/h3-14,17H,15-16,18H2,1-2H3
InChIKeyQKQSYEKLLLWTHO-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.79
Rot. Bonds4

About 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide

1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide (PubChem CID 44570079) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
PubChem CID44570079
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccccc2F)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C28H25FN4O2/c1-19-17-24(28(35)31(2)26-14-8-6-12-23(26)29)30-33(19)25-13-7-5-11-22(25)27(34)32-16-15-20-9-3-4-10-21(20)18-32/h3-14,17H,15-16,18H2,1-2H3
InChIKeyQKQSYEKLLLWTHO-UHFFFAOYSA-N
XLogP4.79
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
1-[2-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
CID 44570045
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluoro-2-hydrazinylphenyl)methanone
CID 62661303
1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
CID 75073412
(2-fluorophenyl)-[7-(1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 82175783
1-[2-[3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
CID 75073410
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 39033571
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
(5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 17067286
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 110606147
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide (CID 44570079) is 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)N(C)c2ccccc2F)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide?
The InChIKey is QKQSYEKLLLWTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-19-17-24(28(35)31(2)26-14-8-6-12-23(26)29)30-33(19)25-13-7-5-11-22(25)27(34)32-16-15-20-9-3-4-10-21(20)18-32/h3-14,17H,15-16,18H2,1-2H3.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide?
1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide has a molecular weight of 468.53 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 44570079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).