5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole

C13H17ClN6 — CID 82873179

IUPAC5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2Cc1ccn(C)n1
InChIInChI=1S/C13H17ClN6/c1-9-12-13(19(3)16-9)20(11(15-12)4-6-14)8-10-5-7-18(2)17-10/h5,7H,4,6,8H2,1-3H3
InChIKeyVKYJQYOOAXPORV-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.64
Rot. Bonds4

About 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole

5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole (PubChem CID 82873179) has the molecular formula C13H17ClN6 and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole
PubChem CID82873179
Molecular FormulaC13H17ClN6
Molecular Weight292.77 g/mol
Exact Mass292.12
IUPAC Name5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2Cc1ccn(C)n1
InChIInChI=1S/C13H17ClN6/c1-9-12-13(19(3)16-9)20(11(15-12)4-6-14)8-10-5-7-18(2)17-10/h5,7H,4,6,8H2,1-3H3
InChIKeyVKYJQYOOAXPORV-UHFFFAOYSA-N
XLogP1.64
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole (CID 82873179) is 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2Cc1ccn(C)n1.
What is the InChIKey of 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole?
The InChIKey is VKYJQYOOAXPORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6/c1-9-12-13(19(3)16-9)20(11(15-12)4-6-14)8-10-5-7-18(2)17-10/h5,7H,4,6,8H2,1-3H3.
What are the key properties of 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole has a molecular weight of 292.77 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 82873179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).