4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine

C13H18ClN5 — CID 113446615

IUPAC4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine
SMILESClCCN1CCCN(c2nccn3nccc23)CC1
InChIInChI=1S/C13H18ClN5/c14-3-8-17-6-1-7-18(11-10-17)13-12-2-4-16-19(12)9-5-15-13/h2,4-5,9H,1,3,6-8,10-11H2
InChIKeyYTZTYCQPQUNWLC-UHFFFAOYSA-N
MW279.77 g/mol
LogP1.48
Rot. Bonds3

About 4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine

4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine (PubChem CID 113446615) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine
PubChem CID113446615
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Name4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine
SMILESClCCN1CCCN(c2nccn3nccc23)CC1
InChIInChI=1S/C13H18ClN5/c14-3-8-17-6-1-7-18(11-10-17)13-12-2-4-16-19(12)9-5-15-13/h2,4-5,9H,1,3,6-8,10-11H2
InChIKeyYTZTYCQPQUNWLC-UHFFFAOYSA-N
XLogP1.48
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine (CID 113446615) is 4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine is ClCCN1CCCN(c2nccn3nccc23)CC1.
What is the InChIKey of 4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine?
The InChIKey is YTZTYCQPQUNWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c14-3-8-17-6-1-7-18(11-10-17)13-12-2-4-16-19(12)9-5-15-13/h2,4-5,9H,1,3,6-8,10-11H2.
What are the key properties of 4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine?
4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine has a molecular weight of 279.77 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 113446615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).