3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

C24H25N3O6 — CID 57378095

IUPAC3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(c1ccc(-c2ccccc2)cc1)[C@H](C[C@@H](O)C(=O)O)NC(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C24H25N3O6/c1-24(2,16-10-8-15(9-11-16)14-6-4-3-5-7-14)20(13-19(28)23(32)33)25-21(29)17-12-18(22(30)31)27-26-17/h3-12,19-20,28H,13H2,1-2H3,(H,25,29)(H,26,27)(H,30,31)(H,32,33)/t19-,20+/m1/s1
InChIKeyCDLFYFWDIPDMGD-UXHICEINSA-N
MW451.48 g/mol
LogP2.69
Rot. Bonds9

About 3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid

3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 57378095) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
PubChem CID57378095
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(c1ccc(-c2ccccc2)cc1)[C@H](C[C@@H](O)C(=O)O)NC(=O)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C24H25N3O6/c1-24(2,16-10-8-15(9-11-16)14-6-4-3-5-7-14)20(13-19(28)23(32)33)25-21(29)17-12-18(22(30)31)27-26-17/h3-12,19-20,28H,13H2,1-2H3,(H,25,29)(H,26,27)(H,30,31)(H,32,33)/t19-,20+/m1/s1
InChIKeyCDLFYFWDIPDMGD-UXHICEINSA-N
XLogP2.69
TPSA152.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid (CID 57378095) is 3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is CC(C)(c1ccc(-c2ccccc2)cc1)[C@H](C[C@@H](O)C(=O)O)NC(=O)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is CDLFYFWDIPDMGD-UXHICEINSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-24(2,16-10-8-15(9-11-16)14-6-4-3-5-7-14)20(13-19(28)23(32)33)25-21(29)17-12-18(22(30)31)27-26-17/h3-12,19-20,28H,13H2,1-2H3,(H,25,29)(H,26,27)(H,30,31)(H,32,33)/t19-,20+/m1/s1.
What are the key properties of 3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid?
3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 2.69, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S)-1-carboxy-1-hydroxy-4-methyl-4-(4-phenylphenyl)pentan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 57378095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).