5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole

C15H18ClN5 — CID 79277091

IUPAC5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CCc1cccnc1
InChIInChI=1S/C15H18ClN5/c1-10(16)14-18-13-11(2)19-20(3)15(13)21(14)8-6-12-5-4-7-17-9-12/h4-5,7,9-10H,6,8H2,1-3H3
InChIKeyIODUXJKXYYGOQU-UHFFFAOYSA-N
MW303.80 g/mol
LogP3.02
Rot. Bonds4

About 5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole

5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole (PubChem CID 79277091) has the molecular formula C15H18ClN5 and a molecular weight of 303.80 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole
PubChem CID79277091
Molecular FormulaC15H18ClN5
Molecular Weight303.80 g/mol
Exact Mass303.13
IUPAC Name5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CCc1cccnc1
InChIInChI=1S/C15H18ClN5/c1-10(16)14-18-13-11(2)19-20(3)15(13)21(14)8-6-12-5-4-7-17-9-12/h4-5,7,9-10H,6,8H2,1-3H3
InChIKeyIODUXJKXYYGOQU-UHFFFAOYSA-N
XLogP3.02
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 53.02
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 5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole (CID 79277091) is 5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(C(C)Cl)n2CCc1cccnc1.
What is the InChIKey of 5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole?
The InChIKey is IODUXJKXYYGOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5/c1-10(16)14-18-13-11(2)19-20(3)15(13)21(14)8-6-12-5-4-7-17-9-12/h4-5,7,9-10H,6,8H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole has a molecular weight of 303.80 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79277091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).