1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid

C23H23N3O5 — CID 59608186

IUPAC1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)n1ccc(C(=O)O)n1)C(=O)O
InChIInChI=1S/C23H23N3O5/c1-15(21(27)28)13-19(24-23(31)26-12-11-20(25-26)22(29)30)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-12,15,19H,13-14H2,1H3,(H,24,31)(H,27,28)(H,29,30)/t15-,19+/m1/s1
InChIKeyDQOBOCPZWNUNMH-BEFAXECRSA-N
MW421.45 g/mol
LogP3.53
Rot. Bonds8

About 1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid

1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid (PubChem CID 59608186) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid
PubChem CID59608186
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)n1ccc(C(=O)O)n1)C(=O)O
InChIInChI=1S/C23H23N3O5/c1-15(21(27)28)13-19(24-23(31)26-12-11-20(25-26)22(29)30)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-12,15,19H,13-14H2,1H3,(H,24,31)(H,27,28)(H,29,30)/t15-,19+/m1/s1
InChIKeyDQOBOCPZWNUNMH-BEFAXECRSA-N
XLogP3.53
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid (CID 59608186) is 1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)n1ccc(C(=O)O)n1)C(=O)O.
What is the InChIKey of 1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid?
The InChIKey is DQOBOCPZWNUNMH-BEFAXECRSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15(21(27)28)13-19(24-23(31)26-12-11-20(25-26)22(29)30)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-12,15,19H,13-14H2,1H3,(H,24,31)(H,27,28)(H,29,30)/t15-,19+/m1/s1.
What are the key properties of 1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid?
1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 59608186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).