5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole

C16H19ClN4 — CID 79276393

IUPAC5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C16H19ClN4/c1-10(2)12-5-7-13(8-6-12)21-14(9-17)18-15-11(3)19-20(4)16(15)21/h5-8,10H,9H2,1-4H3
InChIKeyCFRDIDKPKQFPMI-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.93
Rot. Bonds3

About 5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole

5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole (PubChem CID 79276393) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole
PubChem CID79276393
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C16H19ClN4/c1-10(2)12-5-7-13(8-6-12)21-14(9-17)18-15-11(3)19-20(4)16(15)21/h5-8,10H,9H2,1-4H3
InChIKeyCFRDIDKPKQFPMI-UHFFFAOYSA-N
XLogP3.93
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.93
H-Bond Donors ≤ 50
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 5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole (CID 79276393) is 5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2-c1ccc(C(C)C)cc1.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole?
The InChIKey is CFRDIDKPKQFPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-10(2)12-5-7-13(8-6-12)21-14(9-17)18-15-11(3)19-20(4)16(15)21/h5-8,10H,9H2,1-4H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole has a molecular weight of 302.81 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-6-(4-propan-2-ylphenyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79276393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).