2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid

C20H19Cl2N3O2 — CID 57320063

IUPAC2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid
SMILESCC(NCC(C(=O)O)c1ccc(-n2cc(Cl)cn2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H19Cl2N3O2/c1-13(14-5-3-2-4-6-14)23-11-17(20(26)27)15-7-8-19(18(22)9-15)25-12-16(21)10-24-25/h2-10,12-13,17,23H,11H2,1H3,(H,26,27)
InChIKeyYQURVFCQKRCXHL-UHFFFAOYSA-N
MW404.30 g/mol
LogP4.70
Rot. Bonds7

About 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid

2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid (PubChem CID 57320063) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid
PubChem CID57320063
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid
SMILESCC(NCC(C(=O)O)c1ccc(-n2cc(Cl)cn2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H19Cl2N3O2/c1-13(14-5-3-2-4-6-14)23-11-17(20(26)27)15-7-8-19(18(22)9-15)25-12-16(21)10-24-25/h2-10,12-13,17,23H,11H2,1H3,(H,26,27)
InChIKeyYQURVFCQKRCXHL-UHFFFAOYSA-N
XLogP4.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid?
The IUPAC name of 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid (CID 57320063) is 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid.
What is the SMILES notation for 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid?
The canonical SMILES for 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid is CC(NCC(C(=O)O)c1ccc(-n2cc(Cl)cn2)c(Cl)c1)c1ccccc1.
What is the InChIKey of 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid?
The InChIKey is YQURVFCQKRCXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-13(14-5-3-2-4-6-14)23-11-17(20(26)27)15-7-8-19(18(22)9-15)25-12-16(21)10-24-25/h2-10,12-13,17,23H,11H2,1H3,(H,26,27).
What are the key properties of 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid?
2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid has a molecular weight of 404.30 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-3-(1-phenylethylamino)propanoic acid is sourced from PubChem (CID 57320063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).