3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H26ClN3O4 — CID 103695899

IUPAC3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCc1nn(CC)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1Cl
InChIInChI=1S/C25H26ClN3O4/c1-3-20-23(26)22(29(4-2)28-20)13-21(24(30)31)27-25(32)33-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19,21H,3-4,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyZBGTZMICUPCGRQ-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.65
Rot. Bonds8

About 3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103695899) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103695899
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCc1nn(CC)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1Cl
InChIInChI=1S/C25H26ClN3O4/c1-3-20-23(26)22(29(4-2)28-20)13-21(24(30)31)27-25(32)33-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19,21H,3-4,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyZBGTZMICUPCGRQ-UHFFFAOYSA-N
XLogP4.65
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103695855
3-(2-ethyl-5-methylpyrazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103695854
3-(1-ethylimidazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103668024
3-(3-ethyl-1-methylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103695853
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 103692631
3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882294
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
CID 123134018

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103695899) is 3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCc1nn(CC)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1Cl.
What is the InChIKey of 3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is ZBGTZMICUPCGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-3-20-23(26)22(29(4-2)28-20)13-21(24(30)31)27-25(32)33-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19,21H,3-4,13-14H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 467.95 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103695899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).