4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid

C18H20ClN3O4 — CID 119238963

IUPAC4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C18H20ClN3O4/c1-11-15(9-17(23)21-7-8-26-16(10-21)18(24)25)12(2)22(20-11)14-5-3-13(19)4-6-14/h3-6,16H,7-10H2,1-2H3,(H,24,25)
InChIKeyVKRPBOQOGGZTEP-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.00
Rot. Bonds4

About 4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid

4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid (PubChem CID 119238963) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
PubChem CID119238963
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C18H20ClN3O4/c1-11-15(9-17(23)21-7-8-26-16(10-21)18(24)25)12(2)22(20-11)14-5-3-13(19)4-6-14/h3-6,16H,7-10H2,1-2H3,(H,24,25)
InChIKeyVKRPBOQOGGZTEP-UHFFFAOYSA-N
XLogP2.00
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238965
(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119173627
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(2,2-dimethylmorpholin-4-yl)ethanone
CID 86998388
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 60507539
(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 125153148
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119595105
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112830572
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 55825023
1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258314
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 55850486
(2R)-4-[2-(2,6-difluorophenyl)acetyl]morpholine-2-carboxylic acid
CID 124517322

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid (CID 119238963) is 4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCOC(C(=O)O)C1.
What is the InChIKey of 4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid?
The InChIKey is VKRPBOQOGGZTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-11-15(9-17(23)21-7-8-26-16(10-21)18(24)25)12(2)22(20-11)14-5-3-13(19)4-6-14/h3-6,16H,7-10H2,1-2H3,(H,24,25).
What are the key properties of 4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid?
4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid has a molecular weight of 377.83 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119238963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).