6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

C14H16BrClN4S — CID 79283577

IUPAC6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2Cc1ccc(Br)s1
InChIInChI=1S/C14H16BrClN4S/c1-3-4-10-13-14(19(2)18-10)20(12(7-16)17-13)8-9-5-6-11(15)21-9/h5-6H,3-4,7-8H2,1-2H3
InChIKeyDTZVFPXEHYGDNW-UHFFFAOYSA-N
MW387.73 g/mol
LogP4.33
Rot. Bonds5

About 6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (PubChem CID 79283577) has the molecular formula C14H16BrClN4S and a molecular weight of 387.73 g/mol. Its IUPAC name is 6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
PubChem CID79283577
Molecular FormulaC14H16BrClN4S
Molecular Weight387.73 g/mol
Exact Mass386.00
IUPAC Name6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2Cc1ccc(Br)s1
InChIInChI=1S/C14H16BrClN4S/c1-3-4-10-13-14(19(2)18-10)20(12(7-16)17-13)8-9-5-6-11(15)21-9/h5-6H,3-4,7-8H2,1-2H3
InChIKeyDTZVFPXEHYGDNW-UHFFFAOYSA-N
XLogP4.33
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.73
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole with MolForge

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Related Compounds

2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethyl-N-methylethanamine
CID 79305099
5-(chloromethyl)-6-(cyclopentylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305166
5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79282586
5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 104763475
5-(chloromethyl)-6-(3-ethoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305644
5-(chloromethyl)-6-(2-methoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 102699498
5-(chloromethyl)-6-(2-ethoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 114943330
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide
CID 79304895
5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
CID 106432037
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate
CID 83203895
5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 79297314
5-(chloromethyl)-1-methyl-6-(4-methylpentan-2-yl)-3-propylimidazo[4,5-d]pyrazole
CID 79305233

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (CID 79283577) is 6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(CCl)n2Cc1ccc(Br)s1.
What is the InChIKey of 6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The InChIKey is DTZVFPXEHYGDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN4S/c1-3-4-10-13-14(19(2)18-10)20(12(7-16)17-13)8-9-5-6-11(15)21-9/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole has a molecular weight of 387.73 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79283577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).