3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide

C11H17N3O2 — CID 165457067

IUPAC3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide
SMILESCC(C)CC(=O)NCC(=O)c1cnn(C)c1
InChIInChI=1S/C11H17N3O2/c1-8(2)4-11(16)12-6-10(15)9-5-13-14(3)7-9/h5,7-8H,4,6H2,1-3H3,(H,12,16)
InChIKeyPHHBOUQPWMVLQK-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.77
Rot. Bonds5

About 3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide

3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide (PubChem CID 165457067) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide
PubChem CID165457067
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide
SMILESCC(C)CC(=O)NCC(=O)c1cnn(C)c1
InChIInChI=1S/C11H17N3O2/c1-8(2)4-11(16)12-6-10(15)9-5-13-14(3)7-9/h5,7-8H,4,6H2,1-3H3,(H,12,16)
InChIKeyPHHBOUQPWMVLQK-UHFFFAOYSA-N
XLogP0.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide?
The IUPAC name of 3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide (CID 165457067) is 3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide?
The canonical SMILES for 3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide is CC(C)CC(=O)NCC(=O)c1cnn(C)c1.
What is the InChIKey of 3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide?
The InChIKey is PHHBOUQPWMVLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8(2)4-11(16)12-6-10(15)9-5-13-14(3)7-9/h5,7-8H,4,6H2,1-3H3,(H,12,16).
What are the key properties of 3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide?
3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide has a molecular weight of 223.28 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]butanamide is sourced from PubChem (CID 165457067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).