(2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide

C9H14BrN3O — CID 35522913

IUPAC(2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)n1cc(Br)cn1
InChIInChI=1S/C9H14BrN3O/c1-6(2)12-9(14)7(3)13-5-8(10)4-11-13/h4-7H,1-3H3,(H,12,14)/t7-/m0/s1
InChIKeyAFDSAOKYHDHMAO-ZETCQYMHSA-N
MW260.13 g/mol
LogP1.73
Rot. Bonds3

About (2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide

(2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide (PubChem CID 35522913) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is (2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide
PubChem CID35522913
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name(2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)n1cc(Br)cn1
InChIInChI=1S/C9H14BrN3O/c1-6(2)12-9(14)7(3)13-5-8(10)4-11-13/h4-7H,1-3H3,(H,12,14)/t7-/m0/s1
InChIKeyAFDSAOKYHDHMAO-ZETCQYMHSA-N
XLogP1.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-bromopyrazol-1-yl)propanehydrazide
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2-(4-bromopyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
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2-(4-bromo-3-methylpyrazol-1-yl)-N-propan-2-ylpropanamide
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4-[2-(4-bromopyrazol-1-yl)propanoylamino]-1-methylpyrazole-5-carboxylic acid
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CID 61036183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide (CID 35522913) is (2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)n1cc(Br)cn1.
What is the InChIKey of (2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide?
The InChIKey is AFDSAOKYHDHMAO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-6(2)12-9(14)7(3)13-5-8(10)4-11-13/h4-7H,1-3H3,(H,12,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide?
(2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide has a molecular weight of 260.13 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 35522913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).