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

C6H7AtFN3O2 — CID 178095561

IUPAC[4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine
SMILESNC(Cc1c([At])n[nH]c1F)C(=O)O
InChIInChI=1S/C6H7AtFN3O2/c7-4-2(5(8)11-10-4)1-3(9)6(12)13/h3H,1,9H2,(H,10,11)(H,12,13)
InChIKeyOONZAKIHIPULEA-UHFFFAOYSA-N
MW382.14 g/mol
LogP-1.32
Rot. Bonds3

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

[4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine (PubChem CID 178095561) has the molecular formula C6H7AtFN3O2 and a molecular weight of 382.14 g/mol. Its IUPAC name is [4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine.

Molecular Properties

Compound Name[4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine
PubChem CID178095561
Molecular FormulaC6H7AtFN3O2
Molecular Weight382.14 g/mol
Exact Mass382.04
IUPAC Name[4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine
SMILESNC(Cc1c([At])n[nH]c1F)C(=O)O
InChIInChI=1S/C6H7AtFN3O2/c7-4-2(5(8)11-10-4)1-3(9)6(12)13/h3H,1,9H2,(H,10,11)(H,12,13)
InChIKeyOONZAKIHIPULEA-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

[5-(2-amino-2-carboxyethyl)-4-fluoro-1H-pyrazol-3-yl]astatine
CID 178095652
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
2-amino-3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)propanoic acid
CID 178095746
2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117115250
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211
CID 86279563
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 131883206
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
2-amino-3-(4-fluoro-2-methyl-1H-imidazol-5-yl)propanoic acid
CID 130060912
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine?
The IUPAC name of [4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine (CID 178095561) is [4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine.
What is the SMILES notation for [4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine?
The canonical SMILES for [4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine is NC(Cc1c([At])n[nH]c1F)C(=O)O.
What is the InChIKey of [4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine?
The InChIKey is OONZAKIHIPULEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7AtFN3O2/c7-4-2(5(8)11-10-4)1-3(9)6(12)13/h3H,1,9H2,(H,10,11)(H,12,13).
What are the key properties of [4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine?
[4-(2-amino-2-carboxyethyl)-5-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 [4-(2-amino-2-carboxyethyl)-5-fluoro-1H-pyrazol-3-yl]astatine is sourced from PubChem (CID 178095561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).