2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H21N3O4 — CID 139010435

IUPAC2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)N3Cc4ccccc4CC3C(=O)O)cc2C)cc1
InChIInChI=1S/C22H21N3O4/c1-14-11-19(23-25(14)17-7-9-18(29-2)10-8-17)21(26)24-13-16-6-4-3-5-15(16)12-20(24)22(27)28/h3-11,20H,12-13H2,1-2H3,(H,27,28)
InChIKeyIAAIYVXPBROLIQ-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.84
Rot. Bonds4

About 2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 139010435) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID139010435
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)N3Cc4ccccc4CC3C(=O)O)cc2C)cc1
InChIInChI=1S/C22H21N3O4/c1-14-11-19(23-25(14)17-7-9-18(29-2)10-8-17)21(26)24-13-16-6-4-3-5-15(16)12-20(24)22(27)28/h3-11,20H,12-13H2,1-2H3,(H,27,28)
InChIKeyIAAIYVXPBROLIQ-UHFFFAOYSA-N
XLogP2.84
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-{[1-(2-Fluoro-phenyl)-5-methoxy-1H-pyrazole-3-carbonyl]-amino}-3-(2-methyl-phenyl)-propionic acid
CID 53308743
1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750186
6-[4-(2-{[bis(2-hydroxyethyl)amino]methyl}phenyl)phenyl]-1-(4-methoxyphenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 20872059
6-[4-(1-Hydroxy-2-methylpropan-2-yl)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 59020200
1-(4-(2-(1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2-oxoethyl)phenyl)piperidin-2-one
CID 44446659
methyl 1-(4-(1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridin-6(7H)-yl)phenyl)cyclopropanecarboxylate
CID 10254797
(2S)-2-cyclohexyl-2-[[5-(2-methoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid
CID 90644393
ethyl 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate
CID 24817499
N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide
CID 44570093
2-(4-(3-(dibutylcarbamoyl)-5-methyl-1H-pyrazol-1-yl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenoxy)acetic acid
CID 44570094
[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 71698083
[3-[3-carbamoyl-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl] N-cyclohexylcarbamate
CID 118736182

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 139010435) is 2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc(-n2nc(C(=O)N3Cc4ccccc4CC3C(=O)O)cc2C)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IAAIYVXPBROLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-11-19(23-25(14)17-7-9-18(29-2)10-8-17)21(26)24-13-16-6-4-3-5-15(16)12-20(24)22(27)28/h3-11,20H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 139010435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).