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

C14H24N6 — CID 102796236

IUPAC5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile
SMILESCC(C)CCn1nc(N2CCCNCC2)c(C#N)c1N
InChIInChI=1S/C14H24N6/c1-11(2)4-8-20-13(16)12(10-15)14(18-20)19-7-3-5-17-6-9-19/h11,17H,3-9,16H2,1-2H3
InChIKeyBACSWKIFDIEKDU-UHFFFAOYSA-N
MW276.39 g/mol
LogP1.18
Rot. Bonds4

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

5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile (PubChem CID 102796236) has the molecular formula C14H24N6 and a molecular weight of 276.39 g/mol. Its IUPAC name is 5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile
PubChem CID102796236
Molecular FormulaC14H24N6
Molecular Weight276.39 g/mol
Exact Mass276.21
IUPAC Name5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile
SMILESCC(C)CCn1nc(N2CCCNCC2)c(C#N)c1N
InChIInChI=1S/C14H24N6/c1-11(2)4-8-20-13(16)12(10-15)14(18-20)19-7-3-5-17-6-9-19/h11,17H,3-9,16H2,1-2H3
InChIKeyBACSWKIFDIEKDU-UHFFFAOYSA-N
XLogP1.18
TPSA82.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 51.18
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-(3-methylbutyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile (CID 102796236) is 5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile is CC(C)CCn1nc(N2CCCNCC2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile?
The InChIKey is BACSWKIFDIEKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6/c1-11(2)4-8-20-13(16)12(10-15)14(18-20)19-7-3-5-17-6-9-19/h11,17H,3-9,16H2,1-2H3.
What are the key properties of 5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile?
5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile has a molecular weight of 276.39 g/mol, XLogP of 1.18, 4 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-(3-methylbutyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).