(3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H21N3O3 — CID 125151408

IUPAC(3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O3/c26-21(11-10-16-13-23-25(14-16)19-8-2-1-3-9-19)24-15-18-7-5-4-6-17(18)12-20(24)22(27)28/h1-9,13-14,20H,10-12,15H2,(H,27,28)/t20-/m0/s1
InChIKeyJFZLRGIZSAYXNZ-FQEVSTJZSA-N
MW375.43 g/mol
LogP2.84
Rot. Bonds5

About (3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125151408) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125151408
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21N3O3/c26-21(11-10-16-13-23-25(14-16)19-8-2-1-3-9-19)24-15-18-7-5-4-6-17(18)12-20(24)22(27)28/h1-9,13-14,20H,10-12,15H2,(H,27,28)/t20-/m0/s1
InChIKeyJFZLRGIZSAYXNZ-FQEVSTJZSA-N
XLogP2.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 122114200
tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate
CID 31517544
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 94487032
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 46458650
1-[(2R)-4-ethyl-2-methylpiperazin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 124731950
2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196185
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one;hydrochloride
CID 119649031
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125151408) is (3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1cnn(-c2ccccc2)c1.
What is the InChIKey of (3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is JFZLRGIZSAYXNZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-21(11-10-16-13-23-25(14-16)19-8-2-1-3-9-19)24-15-18-7-5-4-6-17(18)12-20(24)22(27)28/h1-9,13-14,20H,10-12,15H2,(H,27,28)/t20-/m0/s1.
What are the key properties of (3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-(1-phenylpyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125151408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).