5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile

C10H16N6 — CID 102795417

IUPAC5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile
SMILESCn1nc(N2CCCNCC2)c(C#N)c1N
InChIInChI=1S/C10H16N6/c1-15-9(12)8(7-11)10(14-15)16-5-2-3-13-4-6-16/h13H,2-6,12H2,1H3
InChIKeyNCTWDCQDJKJAKI-UHFFFAOYSA-N
MW220.28 g/mol
LogP-0.33
Rot. Bonds1

About 5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile

5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile (PubChem CID 102795417) has the molecular formula C10H16N6 and a molecular weight of 220.28 g/mol. Its IUPAC name is 5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile
PubChem CID102795417
Molecular FormulaC10H16N6
Molecular Weight220.28 g/mol
Exact Mass220.14
IUPAC Name5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile
SMILESCn1nc(N2CCCNCC2)c(C#N)c1N
InChIInChI=1S/C10H16N6/c1-15-9(12)8(7-11)10(14-15)16-5-2-3-13-4-6-16/h13H,2-6,12H2,1H3
InChIKeyNCTWDCQDJKJAKI-UHFFFAOYSA-N
XLogP-0.33
TPSA82.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile (CID 102795417) is 5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile is Cn1nc(N2CCCNCC2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is NCTWDCQDJKJAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6/c1-15-9(12)8(7-11)10(14-15)16-5-2-3-13-4-6-16/h13H,2-6,12H2,1H3.
What are the key properties of 5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile?
5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 220.28 g/mol, XLogP of -0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 102795417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).