3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile

C17H23N7O — CID 86797612

IUPAC3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1CCCNc1cncc(OC2CCCCC2)n1
InChIInChI=1S/C17H23N7O/c18-9-13-14(23-24-17(13)19)7-4-8-21-15-10-20-11-16(22-15)25-12-5-2-1-3-6-12/h10-12H,1-8H2,(H,21,22)(H3,19,23,24)
InChIKeyNQBPOQMLKPDPNO-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.41
Rot. Bonds7

About 3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile (PubChem CID 86797612) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
PubChem CID86797612
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1CCCNc1cncc(OC2CCCCC2)n1
InChIInChI=1S/C17H23N7O/c18-9-13-14(23-24-17(13)19)7-4-8-21-15-10-20-11-16(22-15)25-12-5-2-1-3-6-12/h10-12H,1-8H2,(H,21,22)(H3,19,23,24)
InChIKeyNQBPOQMLKPDPNO-UHFFFAOYSA-N
XLogP2.41
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile (CID 86797612) is 3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1CCCNc1cncc(OC2CCCCC2)n1.
What is the InChIKey of 3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is NQBPOQMLKPDPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c18-9-13-14(23-24-17(13)19)7-4-8-21-15-10-20-11-16(22-15)25-12-5-2-1-3-6-12/h10-12H,1-8H2,(H,21,22)(H3,19,23,24).
What are the key properties of 3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 341.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-[(6-cyclohexyloxypyrazin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 86797612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).