3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid

C18H20ClN3O4 — CID 119212319

IUPAC3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccn(-c2ccccc2Cl)n1)C1CCOCC1
InChIInChI=1S/C18H20ClN3O4/c19-14-3-1-2-4-16(14)22-10-5-15(20-22)18(25)21(9-6-17(23)24)13-7-11-26-12-8-13/h1-5,10,13H,6-9,11-12H2,(H,23,24)
InChIKeyMRQRQFZNWWSGDB-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.62
Rot. Bonds6

About 3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid

3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 119212319) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID119212319
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1ccn(-c2ccccc2Cl)n1)C1CCOCC1
InChIInChI=1S/C18H20ClN3O4/c19-14-3-1-2-4-16(14)22-10-5-15(20-22)18(25)21(9-6-17(23)24)13-7-11-26-12-8-13/h1-5,10,13H,6-9,11-12H2,(H,23,24)
InChIKeyMRQRQFZNWWSGDB-UHFFFAOYSA-N
XLogP2.62
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 122146301
3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212253
3-[[(3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 129353558
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212309
2-[cyclopropyl-[1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 119194581
1-(2-chlorophenyl)-N-(3-morpholin-4-ylpropyl)pyrazole-3-carboxamide
CID 49487496
6-[2-carboxyethyl(oxan-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 154842023
3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
CID 122146451
3-[oxan-4-yl(pyrrolo[1,2-b]pyridazine-7-carbonyl)amino]propanoic acid
CID 154867184
3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 122146490
1-(2-aminophenyl)-N-methyl-N-(oxolan-3-yl)pyrazole-3-carboxamide
CID 82733530

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid (CID 119212319) is 3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)c1ccn(-c2ccccc2Cl)n1)C1CCOCC1.
What is the InChIKey of 3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is MRQRQFZNWWSGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c19-14-3-1-2-4-16(14)22-10-5-15(20-22)18(25)21(9-6-17(23)24)13-7-11-26-12-8-13/h1-5,10,13H,6-9,11-12H2,(H,23,24).
What are the key properties of 3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid?
3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 377.83 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 119212319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).