(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid

C21H21N5O3 — CID 118306060

IUPAC(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2cnccn2)N1C(=O)O
InChIInChI=1S/C21H21N5O3/c1-13-2-5-17-18(26(13)21(27)28)7-6-16(14-10-24-25(12-14)15-3-4-15)20(17)29-19-11-22-8-9-23-19/h6-13,15H,2-5H2,1H3,(H,27,28)/t13-/m0/s1
InChIKeyZJMYSLOAJWNAEJ-ZDUSSCGKSA-N
MW391.43 g/mol
LogP4.29
Rot. Bonds4

About (2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118306060) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118306060
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2cnccn2)N1C(=O)O
InChIInChI=1S/C21H21N5O3/c1-13-2-5-17-18(26(13)21(27)28)7-6-16(14-10-24-25(12-14)15-3-4-15)20(17)29-19-11-22-8-9-23-19/h6-13,15H,2-5H2,1H3,(H,27,28)/t13-/m0/s1
InChIKeyZJMYSLOAJWNAEJ-ZDUSSCGKSA-N
XLogP4.29
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075485
(2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306077
(2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075470
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(1,3-thiazol-2-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118076465
(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075619
(2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306186
1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118075401
(2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076182
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(2-methylpropoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123614252
2-[[1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]pyridine-3-carboxamide
CID 118076256
2-[[(2S)-1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]pyridine-3-carboxamide
CID 118075963

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118306060) is (2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2cnccn2)N1C(=O)O.
What is the InChIKey of (2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is ZJMYSLOAJWNAEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-2-5-17-18(26(13)21(27)28)7-6-16(14-10-24-25(12-14)15-3-4-15)20(17)29-19-11-22-8-9-23-19/h6-13,15H,2-5H2,1H3,(H,27,28)/t13-/m0/s1.
What are the key properties of (2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118306060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).