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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Related Compounds

5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile
CID 102796236
5-amino-1-(1-cyclopropylethyl)-3-(1,4-diazepan-1-yl)pyrazole-4-carbonitrile
CID 102796207
5-amino-1-(2-hydroxyethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
CID 102795336
5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
CID 102796697
5-amino-1-tert-butyl-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102795651
5-amino-1-(5-bromo-2-pyridinyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
CID 102796725
3-(1,4-diazepan-1-yl)pyrazine-2-carbonitrile
CID 18526471
5-amino-1-butan-2-yl-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102796158
5-amino-1-(4-fluorophenyl)-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102795536
methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
CID 103524882
4-amino-7-piperidin-1-ylpyrazolo[5,1-c][1,2,4]triazine-3,8-dicarbonitrile
CID 71698706
5-amino-1-methyl-3-piperidin-2-ylpyrazole-4-carbonitrile
CID 83856508

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).