(3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid

C9H12BrN5O3 — CID 139343029

IUPAC(3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid
SMILESNC(=O)c1c(Br)nn([C@H]2CCN(C(=O)O)C2)c1N
InChIInChI=1S/C9H12BrN5O3/c10-6-5(8(12)16)7(11)15(13-6)4-1-2-14(3-4)9(17)18/h4H,1-3,11H2,(H2,12,16)(H,17,18)/t4-/m0/s1
InChIKeyQORDZACQIWUSRD-BYPYZUCNSA-N
MW318.13 g/mol
LogP0.25
Rot. Bonds2

About (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid

(3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid (PubChem CID 139343029) has the molecular formula C9H12BrN5O3 and a molecular weight of 318.13 g/mol. Its IUPAC name is (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid
PubChem CID139343029
Molecular FormulaC9H12BrN5O3
Molecular Weight318.13 g/mol
Exact Mass317.01
IUPAC Name(3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid
SMILESNC(=O)c1c(Br)nn([C@H]2CCN(C(=O)O)C2)c1N
InChIInChI=1S/C9H12BrN5O3/c10-6-5(8(12)16)7(11)15(13-6)4-1-2-14(3-4)9(17)18/h4H,1-3,11H2,(H2,12,16)(H,17,18)/t4-/m0/s1
InChIKeyQORDZACQIWUSRD-BYPYZUCNSA-N
XLogP0.25
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid (CID 139343029) is (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid is NC(=O)c1c(Br)nn([C@H]2CCN(C(=O)O)C2)c1N.
What is the InChIKey of (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is QORDZACQIWUSRD-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H12BrN5O3/c10-6-5(8(12)16)7(11)15(13-6)4-1-2-14(3-4)9(17)18/h4H,1-3,11H2,(H2,12,16)(H,17,18)/t4-/m0/s1.
What are the key properties of (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid?
(3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 318.13 g/mol, XLogP of 0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139343029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).