(3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide

C13H15BrN4O2 — CID 164631021

IUPAC(3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide
SMILESC[C@@H](CC(=O)Nc1ncc(Br)cc1CO)n1cccn1
InChIInChI=1S/C13H15BrN4O2/c1-9(18-4-2-3-16-18)5-12(20)17-13-10(8-19)6-11(14)7-15-13/h2-4,6-7,9,19H,5,8H2,1H3,(H,15,17,20)/t9-/m0/s1
InChIKeyPEVDHMAEQODABG-VIFPVBQESA-N
MW339.19 g/mol
LogP2.12
Rot. Bonds5

About (3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide

(3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide (PubChem CID 164631021) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is (3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide.

Molecular Properties

Compound Name(3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide
PubChem CID164631021
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name(3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide
SMILESC[C@@H](CC(=O)Nc1ncc(Br)cc1CO)n1cccn1
InChIInChI=1S/C13H15BrN4O2/c1-9(18-4-2-3-16-18)5-12(20)17-13-10(8-19)6-11(14)7-15-13/h2-4,6-7,9,19H,5,8H2,1H3,(H,15,17,20)/t9-/m0/s1
InChIKeyPEVDHMAEQODABG-VIFPVBQESA-N
XLogP2.12
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide?
The IUPAC name of (3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide (CID 164631021) is (3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide.
What is the SMILES notation for (3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide?
The canonical SMILES for (3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide is C[C@@H](CC(=O)Nc1ncc(Br)cc1CO)n1cccn1.
What is the InChIKey of (3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide?
The InChIKey is PEVDHMAEQODABG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-9(18-4-2-3-16-18)5-12(20)17-13-10(8-19)6-11(14)7-15-13/h2-4,6-7,9,19H,5,8H2,1H3,(H,15,17,20)/t9-/m0/s1.
What are the key properties of (3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide?
(3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide has a molecular weight of 339.19 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-3-pyrazol-1-ylbutanamide is sourced from PubChem (CID 164631021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).