(2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid

C23H22ClN5O6 — CID 90760892

IUPAC(2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1O[C@@H]1C[C@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C23H22ClN5O6/c1-28-18(8-9-25-28)17-10-15(27-22(32)26-14-4-2-13(24)3-5-14)6-7-20(17)35-16-11-19(21(30)31)29(12-16)23(33)34/h2-10,16,19H,11-12H2,1H3,(H,30,31)(H,33,34)(H2,26,27,32)/t16-,19-/m1/s1
InChIKeyGGAJOGMGUQZCHY-VQIMIIECSA-N
MW499.91 g/mol
LogP3.97
Rot. Bonds6

About (2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid

(2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 90760892) has the molecular formula C23H22ClN5O6 and a molecular weight of 499.91 g/mol. Its IUPAC name is (2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid
PubChem CID90760892
Molecular FormulaC23H22ClN5O6
Molecular Weight499.91 g/mol
Exact Mass499.13
IUPAC Name(2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1O[C@@H]1C[C@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C23H22ClN5O6/c1-28-18(8-9-25-28)17-10-15(27-22(32)26-14-4-2-13(24)3-5-14)6-7-20(17)35-16-11-19(21(30)31)29(12-16)23(33)34/h2-10,16,19H,11-12H2,1H3,(H,30,31)(H,33,34)(H2,26,27,32)/t16-,19-/m1/s1
InChIKeyGGAJOGMGUQZCHY-VQIMIIECSA-N
XLogP3.97
TPSA146.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.91
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 45486729
2-(4-chlorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-piperidin-3-yloxyphenyl]acetamide
CID 66927967
1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 23139509
1-(4-chlorophenyl)-3-[4-[2-(1H-imidazol-2-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 69369107
ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate
CID 143232372
1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea
CID 67189201
1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 69387795
1-[4-[[(3R)-4-benzylmorpholin-3-yl]methoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928507
2-(4-chlorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-(piperidin-4-ylmethoxy)phenyl]acetamide
CID 67191904
1-[3-(2-methylpyrazol-3-yl)-4-(morpholin-2-ylmethoxy)phenyl]-3-phenylurea
CID 58964270
1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927888
(2S,4S)-4-(4-chloro-2-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831356

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid (CID 90760892) is (2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid is Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1O[C@@H]1C[C@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is GGAJOGMGUQZCHY-VQIMIIECSA-N. The full InChI is InChI=1S/C23H22ClN5O6/c1-28-18(8-9-25-28)17-10-15(27-22(32)26-14-4-2-13(24)3-5-14)6-7-20(17)35-16-11-19(21(30)31)29(12-16)23(33)34/h2-10,16,19H,11-12H2,1H3,(H,30,31)(H,33,34)(H2,26,27,32)/t16-,19-/m1/s1.
What are the key properties of (2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid?
(2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 499.91 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 90760892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).