(3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid

C16H16ClN3O4 — CID 125151497

IUPAC(3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOC[C@@H]2C(=O)O)cnn1-c1ccccc1Cl
InChIInChI=1S/C16H16ClN3O4/c1-10-11(8-18-20(10)13-5-3-2-4-12(13)17)15(21)19-6-7-24-9-14(19)16(22)23/h2-5,8,14H,6-7,9H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyJTMBWISCWKCCKP-CQSZACIVSA-N
MW349.77 g/mol
LogP1.76
Rot. Bonds3

About (3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid

(3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid (PubChem CID 125151497) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is (3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid
PubChem CID125151497
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name(3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCOC[C@@H]2C(=O)O)cnn1-c1ccccc1Cl
InChIInChI=1S/C16H16ClN3O4/c1-10-11(8-18-20(10)13-5-3-2-4-12(13)17)15(21)19-6-7-24-9-14(19)16(22)23/h2-5,8,14H,6-7,9H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyJTMBWISCWKCCKP-CQSZACIVSA-N
XLogP1.76
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370990
4-(4-chloropyridine-3-carbonyl)morpholine-3-carboxylic acid
CID 114036870
[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 126783721
(3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125151688
(3R)-4-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125133516
[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
CID 124690290
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
CID 124691927
[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649893
[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561305
(3S)-4-(2-ethylbenzoyl)morpholine-3-carboxylic acid
CID 124596295
(3S)-4-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
CID 125153686
[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 111758263

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid (CID 125151497) is (3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid is Cc1c(C(=O)N2CCOC[C@@H]2C(=O)O)cnn1-c1ccccc1Cl.
What is the InChIKey of (3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is JTMBWISCWKCCKP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-10-11(8-18-20(10)13-5-3-2-4-12(13)17)15(21)19-6-7-24-9-14(19)16(22)23/h2-5,8,14H,6-7,9H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid?
(3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 349.77 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[1-(2-chlorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125151497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).