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

C14H17ClN4S — CID 79288195

IUPAC5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1cc(Cn2c(CCl)nc3c(C)nn(C)c32)sc1C
InChIInChI=1S/C14H17ClN4S/c1-8-5-11(20-10(8)3)7-19-12(6-15)16-13-9(2)17-18(4)14(13)19/h5H,6-7H2,1-4H3
InChIKeyCRPLENAPKBQCQK-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.54
Rot. Bonds3

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

5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79288195) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79288195
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1cc(Cn2c(CCl)nc3c(C)nn(C)c32)sc1C
InChIInChI=1S/C14H17ClN4S/c1-8-5-11(20-10(8)3)7-19-12(6-15)16-13-9(2)17-18(4)14(13)19/h5H,6-7H2,1-4H3
InChIKeyCRPLENAPKBQCQK-UHFFFAOYSA-N
XLogP3.54
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.54
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-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79288195) is 5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1cc(Cn2c(CCl)nc3c(C)nn(C)c32)sc1C.
What is the InChIKey of 5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is CRPLENAPKBQCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-8-5-11(20-10(8)3)7-19-12(6-15)16-13-9(2)17-18(4)14(13)19/h5H,6-7H2,1-4H3.
What are the key properties of 5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 308.84 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79288195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).