2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid

C18H20N4O4 — CID 125154053

IUPAC2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESCc1ccc(CN2C(=O)CC[C@H]2C(=O)Nc2ccn(CC(=O)O)n2)cc1
InChIInChI=1S/C18H20N4O4/c1-12-2-4-13(5-3-12)10-22-14(6-7-16(22)23)18(26)19-15-8-9-21(20-15)11-17(24)25/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,24,25)(H,19,20,26)/t14-/m0/s1
InChIKeyYDBUQHACKNZDJT-AWEZNQCLSA-N
MW356.38 g/mol
LogP1.41
Rot. Bonds6

About 2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 125154053) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid
PubChem CID125154053
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESCc1ccc(CN2C(=O)CC[C@H]2C(=O)Nc2ccn(CC(=O)O)n2)cc1
InChIInChI=1S/C18H20N4O4/c1-12-2-4-13(5-3-12)10-22-14(6-7-16(22)23)18(26)19-15-8-9-21(20-15)11-17(24)25/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,24,25)(H,19,20,26)/t14-/m0/s1
InChIKeyYDBUQHACKNZDJT-AWEZNQCLSA-N
XLogP1.41
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 71995121
2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698405
N-(5-cyano-2-pyridinyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 71987288
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19284488
(2S)-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 119238214
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 91955545
(2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide
CID 124514016
(2R)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 124514063
cis-(1S,3R)-3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676508
N-(2-amino-2-phenylethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 119528811
4-[2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 119168765
3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 3238232

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid (CID 125154053) is 2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid is Cc1ccc(CN2C(=O)CC[C@H]2C(=O)Nc2ccn(CC(=O)O)n2)cc1.
What is the InChIKey of 2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is YDBUQHACKNZDJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-12-2-4-13(5-3-12)10-22-14(6-7-16(22)23)18(26)19-15-8-9-21(20-15)11-17(24)25/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,24,25)(H,19,20,26)/t14-/m0/s1.
What are the key properties of 2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 356.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 125154053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).