2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine

C17H21N7O2 — CID 70866992

IUPAC2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine
SMILESCOc1cccc(OCCCN)c1-c1cc(Nc2cnc(N)cn2)n[nH]1
InChIInChI=1S/C17H21N7O2/c1-25-12-4-2-5-13(26-7-3-6-18)17(12)11-8-15(24-23-11)22-16-10-20-14(19)9-21-16/h2,4-5,8-10H,3,6-7,18H2,1H3,(H2,19,20)(H2,21,22,23,24)
InChIKeyKIWKGBVKCTZTIJ-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.93
Rot. Bonds8

About 2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine

2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine (PubChem CID 70866992) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine.

Molecular Properties

Compound Name2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine
PubChem CID70866992
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine
SMILESCOc1cccc(OCCCN)c1-c1cc(Nc2cnc(N)cn2)n[nH]1
InChIInChI=1S/C17H21N7O2/c1-25-12-4-2-5-13(26-7-3-6-18)17(12)11-8-15(24-23-11)22-16-10-20-14(19)9-21-16/h2,4-5,8-10H,3,6-7,18H2,1H3,(H2,19,20)(H2,21,22,23,24)
InChIKeyKIWKGBVKCTZTIJ-UHFFFAOYSA-N
XLogP1.93
TPSA136.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.93
H-Bond Donors ≤ 54
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 2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine?
The IUPAC name of 2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine (CID 70866992) is 2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine.
What is the SMILES notation for 2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine?
The canonical SMILES for 2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine is COc1cccc(OCCCN)c1-c1cc(Nc2cnc(N)cn2)n[nH]1.
What is the InChIKey of 2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine?
The InChIKey is KIWKGBVKCTZTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-25-12-4-2-5-13(26-7-3-6-18)17(12)11-8-15(24-23-11)22-16-10-20-14(19)9-21-16/h2,4-5,8-10H,3,6-7,18H2,1H3,(H2,19,20)(H2,21,22,23,24).
What are the key properties of 2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine?
2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine has a molecular weight of 355.40 g/mol, XLogP of 1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]pyrazine-2,5-diamine is sourced from PubChem (CID 70866992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).