3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid

C23H25N3O4 — CID 58071666

IUPAC3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid
SMILESCc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C23H25N3O4/c1-16-21(12-13-22(27)28)17(2)26(25-16)14-18-8-10-20(11-9-18)24-23(29)30-15-19-6-4-3-5-7-19/h3-11H,12-15H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyHVRBANGUBVDIQO-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.31
Rot. Bonds8

About 3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid

3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid (PubChem CID 58071666) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid
PubChem CID58071666
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid
SMILESCc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C23H25N3O4/c1-16-21(12-13-22(27)28)17(2)26(25-16)14-18-8-10-20(11-9-18)24-23(29)30-15-19-6-4-3-5-7-19/h3-11H,12-15H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyHVRBANGUBVDIQO-UHFFFAOYSA-N
XLogP4.31
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid (CID 58071666) is 3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid is Cc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid?
The InChIKey is HVRBANGUBVDIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-16-21(12-13-22(27)28)17(2)26(25-16)14-18-8-10-20(11-9-18)24-23(29)30-15-19-6-4-3-5-7-19/h3-11H,12-15H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid?
3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid has a molecular weight of 407.47 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 58071666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).