1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile

C12H15N5O2 — CID 118526729

IUPAC1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile
SMILESCC(=O)N1CCCN(C(=O)n2cc(C#N)cn2)CC1
InChIInChI=1S/C12H15N5O2/c1-10(18)15-3-2-4-16(6-5-15)12(19)17-9-11(7-13)8-14-17/h8-9H,2-6H2,1H3
InChIKeyNJKFCRSVMSDQOB-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.28
Rot. Bonds

About 1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile

1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile (PubChem CID 118526729) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile
PubChem CID118526729
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile
SMILESCC(=O)N1CCCN(C(=O)n2cc(C#N)cn2)CC1
InChIInChI=1S/C12H15N5O2/c1-10(18)15-3-2-4-16(6-5-15)12(19)17-9-11(7-13)8-14-17/h8-9H,2-6H2,1H3
InChIKeyNJKFCRSVMSDQOB-UHFFFAOYSA-N
XLogP0.28
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(pyrrolidine-1-carbonyl)pyrazole-4-carbonitrile
CID 118526914
[4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid
CID 130187545
1-(7-propan-2-yl-1,7-diazaspiro[3.4]octane-1-carbonyl)pyrazole-4-carbonitrile
CID 170571684
tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate
CID 118526897
1-(azetidin-1-yl)ethanone
CID 14061673
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 64594721
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 95582705
[4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate
CID 130187548
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
azetidin-1-yl-[1-[4-(pyrimidin-5-ylmethyl)piperazine-1-carbonyl]pyrazol-4-yl]methanone
CID 118526425

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile (CID 118526729) is 1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile is CC(=O)N1CCCN(C(=O)n2cc(C#N)cn2)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile?
The InChIKey is NJKFCRSVMSDQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-10(18)15-3-2-4-16(6-5-15)12(19)17-9-11(7-13)8-14-17/h8-9H,2-6H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile?
1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 118526729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).