3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid

C20H25N3O4 — CID 124688376

IUPAC3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccccc1-c1nn(C)cc1C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C20H25N3O4/c1-22-13-16(19(21-22)15-7-3-4-8-17(15)27-2)20(26)23-11-5-6-14(12-23)9-10-18(24)25/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeySEWIWGHRLKVLEW-AWEZNQCLSA-N
MW371.44 g/mol
LogP2.81
Rot. Bonds6

About 3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124688376) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID124688376
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccccc1-c1nn(C)cc1C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C20H25N3O4/c1-22-13-16(19(21-22)15-7-3-4-8-17(15)27-2)20(26)23-11-5-6-14(12-23)9-10-18(24)25/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeySEWIWGHRLKVLEW-AWEZNQCLSA-N
XLogP2.81
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124688636
[3-(2-methoxyphenyl)-1-methylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124688381
[(3R)-3-aminopiperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 124594316
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718
3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255
3-[(3R)-1-[2-(cyclopropylmethoxy)benzoyl]piperidin-3-yl]propanoic acid
CID 129415483
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(2-methoxyphenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride
CID 120814915
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 25387163
3-[(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124697243
3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 81445617
3-[(3S)-1-(1-methyl-6-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 124697707
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid (CID 124688376) is 3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid is COc1ccccc1-c1nn(C)cc1C(=O)N1CCC[C@@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is SEWIWGHRLKVLEW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-22-13-16(19(21-22)15-7-3-4-8-17(15)27-2)20(26)23-11-5-6-14(12-23)9-10-18(24)25/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124688376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).