1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid

C22H20ClN3O5 — CID 71074296

IUPAC1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(C(=O)O)n(Cc2ccccc2)n1
InChIInChI=1S/C22H20ClN3O5/c23-17-9-5-4-8-15(17)10-16(11-20(27)28)24-21(29)18-12-19(22(30)31)26(25-18)13-14-6-2-1-3-7-14/h1-9,12,16H,10-11,13H2,(H,24,29)(H,27,28)(H,30,31)/t16-/m1/s1
InChIKeyMUVOSPLUMSJEBD-MRXNPFEDSA-N
MW441.87 g/mol
LogP3.10
Rot. Bonds9

About 1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid

1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid (PubChem CID 71074296) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is 1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid
PubChem CID71074296
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Name1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(C(=O)O)n(Cc2ccccc2)n1
InChIInChI=1S/C22H20ClN3O5/c23-17-9-5-4-8-15(17)10-16(11-20(27)28)24-21(29)18-12-19(22(30)31)26(25-18)13-14-6-2-1-3-7-14/h1-9,12,16H,10-11,13H2,(H,24,29)(H,27,28)(H,30,31)/t16-/m1/s1
InChIKeyMUVOSPLUMSJEBD-MRXNPFEDSA-N
XLogP3.10
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
CID 2988840
3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxylic acid
CID 71074043
3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid
CID 71074172
4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid
CID 71075026
4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 71074694
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
CID 141465546
3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid
CID 67969684
propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate
CID 66757492
(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid
CID 71073851
4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid
CID 66870435
3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
CID 71074469
2-[[3-[[(1R,2R)-1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]carbamoyl]-5-chlorophenyl]methyl]pyrazole-3-carboxylic acid
CID 141351373

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid (CID 71074296) is 1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid is O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(C(=O)O)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid?
The InChIKey is MUVOSPLUMSJEBD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c23-17-9-5-4-8-15(17)10-16(11-20(27)28)24-21(29)18-12-19(22(30)31)26(25-18)13-14-6-2-1-3-7-14/h1-9,12,16H,10-11,13H2,(H,24,29)(H,27,28)(H,30,31)/t16-/m1/s1.
What are the key properties of 1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid?
1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid has a molecular weight of 441.87 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 71074296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).