1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone

C12H18N4O2 — CID 118526609

IUPAC1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)n2cc(C)cn2)CC1
InChIInChI=1S/C12H18N4O2/c1-10-8-13-16(9-10)12(18)15-5-3-4-14(6-7-15)11(2)17/h8-9H,3-7H2,1-2H3
InChIKeyFFRATOCFEVWEAH-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.71
Rot. Bonds

About 1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 118526609) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID118526609
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)n2cc(C)cn2)CC1
InChIInChI=1S/C12H18N4O2/c1-10-8-13-16(9-10)12(18)15-5-3-4-14(6-7-15)11(2)17/h8-9H,3-7H2,1-2H3
InChIKeyFFRATOCFEVWEAH-UHFFFAOYSA-N
XLogP0.71
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 118526609) is 1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)n2cc(C)cn2)CC1.
What is the InChIKey of 1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is FFRATOCFEVWEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-10-8-13-16(9-10)12(18)15-5-3-4-14(6-7-15)11(2)17/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 250.30 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 118526609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).