(2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide

C12H18N4O2 — CID 164636195

IUPAC(2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCCC(=O)N1)c1cnn(C)c1
InChIInChI=1S/C12H18N4O2/c1-15-8-9(7-13-15)16(2)12(18)10-5-3-4-6-11(17)14-10/h7-8,10H,3-6H2,1-2H3,(H,14,17)/t10-/m0/s1
InChIKeyFVKUTKRISVOIPE-JTQLQIEISA-N
MW250.30 g/mol
LogP0.44
Rot. Bonds2

About (2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide

(2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide (PubChem CID 164636195) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide
PubChem CID164636195
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCCC(=O)N1)c1cnn(C)c1
InChIInChI=1S/C12H18N4O2/c1-15-8-9(7-13-15)16(2)12(18)10-5-3-4-6-11(17)14-10/h7-8,10H,3-6H2,1-2H3,(H,14,17)/t10-/m0/s1
InChIKeyFVKUTKRISVOIPE-JTQLQIEISA-N
XLogP0.44
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide (CID 164636195) is (2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide is CN(C(=O)[C@@H]1CCCCC(=O)N1)c1cnn(C)c1.
What is the InChIKey of (2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide?
The InChIKey is FVKUTKRISVOIPE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N4O2/c1-15-8-9(7-13-15)16(2)12(18)10-5-3-4-6-11(17)14-10/h7-8,10H,3-6H2,1-2H3,(H,14,17)/t10-/m0/s1.
What are the key properties of (2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide?
(2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-(1-methylpyrazol-4-yl)-7-oxoazepane-2-carboxamide is sourced from PubChem (CID 164636195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).