3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C18H19N7O2 — CID 129248895

IUPAC3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cccc(OCCCN)c1-c1cc(Nc2nccnc2C#N)n[nH]1
InChIInChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-9-3-6-19)17(14)12-10-16(25-24-12)23-18-13(11-20)21-7-8-22-18/h2,4-5,7-8,10H,3,6,9,19H2,1H3,(H2,22,23,24,25)
InChIKeySRWHVIIGBJBFQJ-UHFFFAOYSA-N
MW365.40 g/mol
LogP2.22
Rot. Bonds8

About 3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 129248895) has the molecular formula C18H19N7O2 and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID129248895
Molecular FormulaC18H19N7O2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cccc(OCCCN)c1-c1cc(Nc2nccnc2C#N)n[nH]1
InChIInChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-9-3-6-19)17(14)12-10-16(25-24-12)23-18-13(11-20)21-7-8-22-18/h2,4-5,7-8,10H,3,6,9,19H2,1H3,(H2,22,23,24,25)
InChIKeySRWHVIIGBJBFQJ-UHFFFAOYSA-N
XLogP2.22
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 129248895) is 3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cccc(OCCCN)c1-c1cc(Nc2nccnc2C#N)n[nH]1.
What is the InChIKey of 3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is SRWHVIIGBJBFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-9-3-6-19)17(14)12-10-16(25-24-12)23-18-13(11-20)21-7-8-22-18/h2,4-5,7-8,10H,3,6,9,19H2,1H3,(H2,22,23,24,25).
What are the key properties of 3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 365.40 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 129248895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).