(2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide

C13H22N4O2 — CID 77087979

IUPAC(2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCCc1cn[nH]c1
InChIInChI=1S/C13H22N4O2/c1-9(2)6-12(17-10(3)18)13(19)14-5-4-11-7-15-16-8-11/h7-9,12H,4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyXAGQVTRMSIXSTQ-LBPRGKRZSA-N
MW266.34 g/mol
LogP0.62
Rot. Bonds7

About (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide

(2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide (PubChem CID 77087979) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide
PubChem CID77087979
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name(2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCCc1cn[nH]c1
InChIInChI=1S/C13H22N4O2/c1-9(2)6-12(17-10(3)18)13(19)14-5-4-11-7-15-16-8-11/h7-9,12H,4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyXAGQVTRMSIXSTQ-LBPRGKRZSA-N
XLogP0.62
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide?
The IUPAC name of (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide (CID 77087979) is (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)NCCc1cn[nH]c1.
What is the InChIKey of (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide?
The InChIKey is XAGQVTRMSIXSTQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9(2)6-12(17-10(3)18)13(19)14-5-4-11-7-15-16-8-11/h7-9,12H,4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide?
(2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide has a molecular weight of 266.34 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide is sourced from PubChem (CID 77087979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).