2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid

C18H24ClN3O3 — CID 91790493

IUPAC2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(CN(C)Cc2cnn(C(C)C)c2)cc1Cl)C(=O)O
InChIInChI=1S/C18H24ClN3O3/c1-12(2)22-11-15(8-20-22)10-21(4)9-14-5-6-17(16(19)7-14)25-13(3)18(23)24/h5-8,11-13H,9-10H2,1-4H3,(H,23,24)
InChIKeyVJLVLZMPBXLIOY-UHFFFAOYSA-N
MW365.86 g/mol
LogP3.60
Rot. Bonds8

About 2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid

2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 91790493) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid
PubChem CID91790493
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(CN(C)Cc2cnn(C(C)C)c2)cc1Cl)C(=O)O
InChIInChI=1S/C18H24ClN3O3/c1-12(2)22-11-15(8-20-22)10-21(4)9-14-5-6-17(16(19)7-14)25-13(3)18(23)24/h5-8,11-13H,9-10H2,1-4H3,(H,23,24)
InChIKeyVJLVLZMPBXLIOY-UHFFFAOYSA-N
XLogP3.60
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid (CID 91790493) is 2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid is CC(Oc1ccc(CN(C)Cc2cnn(C(C)C)c2)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is VJLVLZMPBXLIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-12(2)22-11-15(8-20-22)10-21(4)9-14-5-6-17(16(19)7-14)25-13(3)18(23)24/h5-8,11-13H,9-10H2,1-4H3,(H,23,24).
What are the key properties of 2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid?
2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 365.86 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 91790493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).