(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid

C23H31N3O3 — CID 122115855

IUPAC(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)c2C)cc1
InChIInChI=1S/C23H31N3O3/c1-15-7-9-19(10-8-15)14-26-18(4)20(16(2)24-26)11-12-22(27)25-13-5-6-21(17(25)3)23(28)29/h7-10,17,21H,5-6,11-14H2,1-4H3,(H,28,29)/t17-,21-/m1/s1
InChIKeySNOLBEYYBDYEOC-DYESRHJHSA-N
MW397.52 g/mol
LogP3.50
Rot. Bonds6

About (2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115855) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115855
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(Cn2nc(C)c(CCC(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)c2C)cc1
InChIInChI=1S/C23H31N3O3/c1-15-7-9-19(10-8-15)14-26-18(4)20(16(2)24-26)11-12-22(27)25-13-5-6-21(17(25)3)23(28)29/h7-10,17,21H,5-6,11-14H2,1-4H3,(H,28,29)/t17-,21-/m1/s1
InChIKeySNOLBEYYBDYEOC-DYESRHJHSA-N
XLogP3.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124686651
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 119436856
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971214
(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
CID 122115743
2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid
CID 119213968
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 119125103
N-[3-(aminomethyl)pentan-3-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 119571153
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 86973909
(2R,3R)-1-[3-(furan-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116502

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid (CID 122115855) is (2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid is Cc1ccc(Cn2nc(C)c(CCC(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)c2C)cc1.
What is the InChIKey of (2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is SNOLBEYYBDYEOC-DYESRHJHSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-15-7-9-19(10-8-15)14-26-18(4)20(16(2)24-26)11-12-22(27)25-13-5-6-21(17(25)3)23(28)29/h7-10,17,21H,5-6,11-14H2,1-4H3,(H,28,29)/t17-,21-/m1/s1.
What are the key properties of (2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).