2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C18H22N4O4 — CID 126434724

IUPAC2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1ccccc1NC(=O)N1CCC[C@H](c2ccn(CC(=O)O)n2)C1
InChIInChI=1S/C18H22N4O4/c1-26-16-7-3-2-6-15(16)19-18(25)21-9-4-5-13(11-21)14-8-10-22(20-14)12-17(23)24/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H,19,25)(H,23,24)/t13-/m0/s1
InChIKeyMMSKSIUBNMAKDF-ZDUSSCGKSA-N
MW358.40 g/mol
LogP2.39
Rot. Bonds5

About 2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126434724) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126434724
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1ccccc1NC(=O)N1CCC[C@H](c2ccn(CC(=O)O)n2)C1
InChIInChI=1S/C18H22N4O4/c1-26-16-7-3-2-6-15(16)19-18(25)21-9-4-5-13(11-21)14-8-10-22(20-14)12-17(23)24/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H,19,25)(H,23,24)/t13-/m0/s1
InChIKeyMMSKSIUBNMAKDF-ZDUSSCGKSA-N
XLogP2.39
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126452910
2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126438313
2-[3-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066597
2-[3-[(3S)-1-[2-(2-methylphenoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126433535
2-[3-[(3R)-1-[(4-acetylphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126428978
2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126450047
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402
2-[3-[1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064391
(3R)-N-(3-chloro-2-methylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 126434611
2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439114
2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431666
(3S)-1-N-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 7372009

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126434724) is 2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is COc1ccccc1NC(=O)N1CCC[C@H](c2ccn(CC(=O)O)n2)C1.
What is the InChIKey of 2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is MMSKSIUBNMAKDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-26-16-7-3-2-6-15(16)19-18(25)21-9-4-5-13(11-21)14-8-10-22(20-14)12-17(23)24/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H,19,25)(H,23,24)/t13-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 358.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126434724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).