2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine

C16H25ClN4 — CID 104733983

IUPAC2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine
SMILESCCC(CC)(CCl)Nc1nccn2nc(C(C)(C)C)cc12
InChIInChI=1S/C16H25ClN4/c1-6-16(7-2,11-17)19-14-12-10-13(15(3,4)5)20-21(12)9-8-18-14/h8-10H,6-7,11H2,1-5H3,(H,18,19)
InChIKeyKGBZYSPPWFJGQD-UHFFFAOYSA-N
MW308.86 g/mol
LogP4.24
Rot. Bonds5

About 2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine

2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine (PubChem CID 104733983) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine
PubChem CID104733983
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine
SMILESCCC(CC)(CCl)Nc1nccn2nc(C(C)(C)C)cc12
InChIInChI=1S/C16H25ClN4/c1-6-16(7-2,11-17)19-14-12-10-13(15(3,4)5)20-21(12)9-8-18-14/h8-10H,6-7,11H2,1-5H3,(H,18,19)
InChIKeyKGBZYSPPWFJGQD-UHFFFAOYSA-N
XLogP4.24
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine?
The IUPAC name of 2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine (CID 104733983) is 2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine?
The canonical SMILES for 2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine is CCC(CC)(CCl)Nc1nccn2nc(C(C)(C)C)cc12.
What is the InChIKey of 2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine?
The InChIKey is KGBZYSPPWFJGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c1-6-16(7-2,11-17)19-14-12-10-13(15(3,4)5)20-21(12)9-8-18-14/h8-10H,6-7,11H2,1-5H3,(H,18,19).
What are the key properties of 2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine?
2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine has a molecular weight of 308.86 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[3-(chloromethyl)pentan-3-yl]pyrazolo[1,5-a]pyrazin-4-amine is sourced from PubChem (CID 104733983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).