2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid

C17H20ClN3O3 — CID 119359343

IUPAC2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid
SMILESCC(C)c1c(C(=O)N(C)C(C)C(=O)O)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3/c1-10(2)15-14(16(22)20(4)11(3)17(23)24)9-19-21(15)13-7-5-12(18)6-8-13/h5-11H,1-4H3,(H,23,24)
InChIKeySQPNRCBJIAKSCD-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.19
Rot. Bonds5

About 2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid

2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid (PubChem CID 119359343) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid
PubChem CID119359343
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid
SMILESCC(C)c1c(C(=O)N(C)C(C)C(=O)O)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3/c1-10(2)15-14(16(22)20(4)11(3)17(23)24)9-19-21(15)13-7-5-12(18)6-8-13/h5-11H,1-4H3,(H,23,24)
InChIKeySQPNRCBJIAKSCD-UHFFFAOYSA-N
XLogP3.19
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid (CID 119359343) is 2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid is CC(C)c1c(C(=O)N(C)C(C)C(=O)O)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid?
The InChIKey is SQPNRCBJIAKSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-10(2)15-14(16(22)20(4)11(3)17(23)24)9-19-21(15)13-7-5-12(18)6-8-13/h5-11H,1-4H3,(H,23,24).
What are the key properties of 2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid?
2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid has a molecular weight of 349.82 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119359343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).