(2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid

C26H29N3O3 — CID 147796151

IUPAC(2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(CC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)n(C)n2)cccc1-c1ccccc1
InChIInChI=1S/C26H29N3O3/c1-18-20(11-8-12-22(18)19-9-4-3-5-10-19)15-25(30)23-16-21(28(2)27-23)17-29-14-7-6-13-24(29)26(31)32/h3-5,8-12,16,24H,6-7,13-15,17H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyHKPGDDORCFRZBU-DEOSSOPVSA-N
MW431.54 g/mol
LogP4.26
Rot. Bonds7

About (2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 147796151) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID147796151
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(CC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)n(C)n2)cccc1-c1ccccc1
InChIInChI=1S/C26H29N3O3/c1-18-20(11-8-12-22(18)19-9-4-3-5-10-19)15-25(30)23-16-21(28(2)27-23)17-29-14-7-6-13-24(29)26(31)32/h3-5,8-12,16,24H,6-7,13-15,17H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyHKPGDDORCFRZBU-DEOSSOPVSA-N
XLogP4.26
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 147075376
2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone
CID 167583828
1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167006153
(2S)-1-[[2-(2-methyl-3-phenylphenyl)imidazo[1,2-b]pyridazin-6-yl]methyl]piperidine-2-carboxylic acid
CID 129019472
(2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid
CID 177373868
1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 129137982
1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid
CID 175489974
1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid
CID 175600831
1-(naphthalen-1-ylmethyl)piperidine-2-carboxylic acid
CID 5212584
1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 150780569
(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 159531216

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 147796151) is (2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(CC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)n(C)n2)cccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is HKPGDDORCFRZBU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-20(11-8-12-22(18)19-9-4-3-5-10-19)15-25(30)23-16-21(28(2)27-23)17-29-14-7-6-13-24(29)26(31)32/h3-5,8-12,16,24H,6-7,13-15,17H2,1-2H3,(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 431.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 147796151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).