(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid

C16H25N3O4 — CID 125153148

IUPAC(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCO[C@@H](C(=O)O)C1
InChIInChI=1S/C16H25N3O4/c1-10(2)8-19-12(4)13(11(3)17-19)7-15(20)18-5-6-23-14(9-18)16(21)22/h10,14H,5-9H2,1-4H3,(H,21,22)/t14-/m1/s1
InChIKeySKJHVYMHGCLGLT-CQSZACIVSA-N
MW323.39 g/mol
LogP1.01
Rot. Bonds5

About (2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid

(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid (PubChem CID 125153148) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
PubChem CID125153148
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCO[C@@H](C(=O)O)C1
InChIInChI=1S/C16H25N3O4/c1-10(2)8-19-12(4)13(11(3)17-19)7-15(20)18-5-6-23-14(9-18)16(21)22/h10,14H,5-9H2,1-4H3,(H,21,22)/t14-/m1/s1
InChIKeySKJHVYMHGCLGLT-CQSZACIVSA-N
XLogP1.01
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
CID 154840516
4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238963
4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238965
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 126804105
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 134061745
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 134012929
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119519183
4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 120526129
1-[4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021675
1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 96513019
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736411
1-(2-methylmorpholin-4-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 43041355

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid?
The IUPAC name of (2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid (CID 125153148) is (2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid is Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCO[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid?
The InChIKey is SKJHVYMHGCLGLT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-10(2)8-19-12(4)13(11(3)17-19)7-15(20)18-5-6-23-14(9-18)16(21)22/h10,14H,5-9H2,1-4H3,(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid?
(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125153148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).