[5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine

C6H7AtFN3O2 — CID 178095652

IUPAC[5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine
SMILESNC(Cc1[nH]nc([At])c1F)C(=O)O
InChIInChI=1S/C6H7AtFN3O2/c7-5-4(8)3(10-11-5)1-2(9)6(12)13/h2H,1,9H2,(H,10,11)(H,12,13)
InChIKeySIMKXCGKEZKHGF-UHFFFAOYSA-N
MW382.14 g/mol
LogP-1.32
Rot. Bonds3

About [5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine

[5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine (PubChem CID 178095652) has the molecular formula C6H7AtFN3O2 and a molecular weight of 382.14 g/mol. Its IUPAC name is [5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine.

Molecular Properties

Compound Name[5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine
PubChem CID178095652
Molecular FormulaC6H7AtFN3O2
Molecular Weight382.14 g/mol
Exact Mass382.04
IUPAC Name[5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine
SMILESNC(Cc1[nH]nc([At])c1F)C(=O)O
InChIInChI=1S/C6H7AtFN3O2/c7-5-4(8)3(10-11-5)1-2(9)6(12)13/h2H,1,9H2,(H,10,11)(H,12,13)
InChIKeySIMKXCGKEZKHGF-UHFFFAOYSA-N
XLogP-1.32
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.14
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine
CID 178095561
2-amino-3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)propanoic acid
CID 178095746
(2R)-2-amino-3-(2H-indazol-3-yl)propanoic acid
CID 90478787
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
2-amino-3-(7-fluoro-4-methoxy-6-methyl-2H-indazol-3-yl)propanoic acid
CID 178095816
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
2-amino-3-(4-fluoro-2-methyl-1H-imidazol-5-yl)propanoic acid
CID 130060912
[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211
CID 86279563
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
CID 178095805
CID 178095805
2-amino-3-(6-carbamoyl-4-fluoro-7-methoxy-5-methyl-2H-indazol-3-yl)propanoic acid;ethane
CID 178095877
5-(2,2-difluoroethyl)-4-fluoro-1H-pyrazole-3-carboxylic acid
CID 68851082

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine?
The IUPAC name of [5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine (CID 178095652) is [5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine.
What is the SMILES notation for [5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine?
The canonical SMILES for [5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine is NC(Cc1[nH]nc([At])c1F)C(=O)O.
What is the InChIKey of [5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine?
The InChIKey is SIMKXCGKEZKHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7AtFN3O2/c7-5-4(8)3(10-11-5)1-2(9)6(12)13/h2H,1,9H2,(H,10,11)(H,12,13).
What are the key properties of [5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine?
[5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine has a molecular weight of 382.14 g/mol, XLogP of -1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine is sourced from PubChem (CID 178095652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).