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

C18H20ClN3O4 — CID 119212309

IUPAC3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1cnn(-c2ccc(Cl)cc2)c1)C1CCOCC1
InChIInChI=1S/C18H20ClN3O4/c19-14-1-3-16(4-2-14)22-12-13(11-20-22)18(25)21(8-5-17(23)24)15-6-9-26-10-7-15/h1-4,11-12,15H,5-10H2,(H,23,24)
InChIKeyKGTRXWLBEPKCNF-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.62
Rot. Bonds6

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

3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 119212309) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID119212309
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1cnn(-c2ccc(Cl)cc2)c1)C1CCOCC1
InChIInChI=1S/C18H20ClN3O4/c19-14-1-3-16(4-2-14)22-12-13(11-20-22)18(25)21(8-5-17(23)24)15-6-9-26-10-7-15/h1-4,11-12,15H,5-10H2,(H,23,24)
InChIKeyKGTRXWLBEPKCNF-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-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 122146306
1-(4-chlorophenyl)-N-piperidin-4-yl-N-propylpyrazole-4-carboxamide
CID 119825391
N-cyclopropyl-N-(2-hydroxyethyl)-1-phenylpyrazole-4-carboxamide
CID 43576931
N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide
CID 80666261
2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-cyclopropylamino]acetic acid
CID 119195523
2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 154742650
6-[2-carboxyethyl(oxan-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 154842023
3-[[1-(2-chlorophenyl)pyrazole-3-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212319
3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212253
3-[oxan-4-yl-[4-(2-oxopiperidin-1-yl)benzoyl]amino]propanoic acid
CID 119212255
3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146346

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid (CID 119212309) is 3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)c1cnn(-c2ccc(Cl)cc2)c1)C1CCOCC1.
What is the InChIKey of 3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is KGTRXWLBEPKCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c19-14-1-3-16(4-2-14)22-12-13(11-20-22)18(25)21(8-5-17(23)24)15-6-9-26-10-7-15/h1-4,11-12,15H,5-10H2,(H,23,24).
What are the key properties of 3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid?
3-[[1-(4-chlorophenyl)pyrazole-4-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-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 119212309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).