2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H29N3O3 — CID 119195588

IUPAC2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C22H29N3O3/c1-14(2)12-25-16(4)19(15(3)23-25)9-10-21(26)24-13-18-8-6-5-7-17(18)11-20(24)22(27)28/h5-8,14,20H,9-13H2,1-4H3,(H,27,28)
InChIKeyQFDMRZRCLPJABK-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.13
Rot. Bonds6

About 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195588) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195588
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C22H29N3O3/c1-14(2)12-25-16(4)19(15(3)23-25)9-10-21(26)24-13-18-8-6-5-7-17(18)11-20(24)22(27)28/h5-8,14,20H,9-13H2,1-4H3,(H,27,28)
InChIKeyQFDMRZRCLPJABK-UHFFFAOYSA-N
XLogP3.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 24655557
4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]morpholine-3-carboxylic acid
CID 119215853
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
CID 51926980
2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196029
1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 86890584
2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196063
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 86936560
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
CID 119633381

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195588) is 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QFDMRZRCLPJABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-14(2)12-25-16(4)19(15(3)23-25)9-10-21(26)24-13-18-8-6-5-7-17(18)11-20(24)22(27)28/h5-8,14,20H,9-13H2,1-4H3,(H,27,28).
What are the key properties of 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).