3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C19H26N8O — CID 168771248

IUPAC3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILES[C-]#[N+]c1c(NCCc2ccn(CCCOC)n2)nc2c(CC)c(C)nn2c1N
InChIInChI=1S/C19H26N8O/c1-5-15-13(2)24-27-17(20)16(21-3)18(23-19(15)27)22-9-7-14-8-11-26(25-14)10-6-12-28-4/h8,11H,5-7,9-10,12,20H2,1-2,4H3,(H,22,23)
InChIKeyVTLHEHMMFNIZFJ-UHFFFAOYSA-N
MW382.47 g/mol
LogP2.62
Rot. Bonds9

About 3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine

3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 168771248) has the molecular formula C19H26N8O and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID168771248
Molecular FormulaC19H26N8O
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Name3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILES[C-]#[N+]c1c(NCCc2ccn(CCCOC)n2)nc2c(CC)c(C)nn2c1N
InChIInChI=1S/C19H26N8O/c1-5-15-13(2)24-27-17(20)16(21-3)18(23-19(15)27)22-9-7-14-8-11-26(25-14)10-6-12-28-4/h8,11H,5-7,9-10,12,20H2,1-2,4H3,(H,22,23)
InChIKeyVTLHEHMMFNIZFJ-UHFFFAOYSA-N
XLogP2.62
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 168771248) is 3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine is [C-]#[N+]c1c(NCCc2ccn(CCCOC)n2)nc2c(CC)c(C)nn2c1N.
What is the InChIKey of 3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is VTLHEHMMFNIZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O/c1-5-15-13(2)24-27-17(20)16(21-3)18(23-19(15)27)22-9-7-14-8-11-26(25-14)10-6-12-28-4/h8,11H,5-7,9-10,12,20H2,1-2,4H3,(H,22,23).
What are the key properties of 3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 382.47 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-isocyano-5-N-[2-[1-(3-methoxypropyl)pyrazol-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 168771248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).