4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid

C16H16BrN3O4 — CID 119238830

IUPAC4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
SMILESCc1c(C(=O)N2CCOC(C(=O)O)C2)cnn1-c1cccc(Br)c1
InChIInChI=1S/C16H16BrN3O4/c1-10-13(8-18-20(10)12-4-2-3-11(17)7-12)15(21)19-5-6-24-14(9-19)16(22)23/h2-4,7-8,14H,5-6,9H2,1H3,(H,22,23)
InChIKeyWMDNFRFSZNBTTR-UHFFFAOYSA-N
MW394.23 g/mol
LogP1.87
Rot. Bonds3

About 4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid

4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid (PubChem CID 119238830) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
PubChem CID119238830
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
SMILESCc1c(C(=O)N2CCOC(C(=O)O)C2)cnn1-c1cccc(Br)c1
InChIInChI=1S/C16H16BrN3O4/c1-10-13(8-18-20(10)12-4-2-3-11(17)7-12)15(21)19-5-6-24-14(9-19)16(22)23/h2-4,7-8,14H,5-6,9H2,1H3,(H,22,23)
InChIKeyWMDNFRFSZNBTTR-UHFFFAOYSA-N
XLogP1.87
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239314
[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636519
4-(1-phenyl-5-propylpyrazole-4-carbonyl)morpholine-2-carboxylic acid
CID 120526124
1-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354409
2-[(2R)-4-(5-methyl-1-phenylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 124697804
4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239693
[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572919
4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 120526129
(3S)-1-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119113662
4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239330
(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369395
4-(2,6-dimethylbenzoyl)morpholine-2-carboxylic acid
CID 103925683

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid (CID 119238830) is 4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid is Cc1c(C(=O)N2CCOC(C(=O)O)C2)cnn1-c1cccc(Br)c1.
What is the InChIKey of 4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid?
The InChIKey is WMDNFRFSZNBTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c1-10-13(8-18-20(10)12-4-2-3-11(17)7-12)15(21)19-5-6-24-14(9-19)16(22)23/h2-4,7-8,14H,5-6,9H2,1H3,(H,22,23).
What are the key properties of 4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid?
4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid has a molecular weight of 394.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119238830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).