6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole

C14H16BrClN4S — CID 79286368

IUPAC6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(Cc3cc(Br)cs3)c21
InChIInChI=1S/C14H16BrClN4S/c1-4-20-14-12(9(3)18-20)17-13(8(2)16)19(14)6-11-5-10(15)7-21-11/h5,7-8H,4,6H2,1-3H3
InChIKeyGUVDIJIXMABKCS-UHFFFAOYSA-N
MW387.73 g/mol
LogP4.73
Rot. Bonds4

About 6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole

6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 79286368) has the molecular formula C14H16BrClN4S and a molecular weight of 387.73 g/mol. Its IUPAC name is 6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID79286368
Molecular FormulaC14H16BrClN4S
Molecular Weight387.73 g/mol
Exact Mass386.00
IUPAC Name6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(Cc3cc(Br)cs3)c21
InChIInChI=1S/C14H16BrClN4S/c1-4-20-14-12(9(3)18-20)17-13(8(2)16)19(14)6-11-5-10(15)7-21-11/h5,7-8H,4,6H2,1-3H3
InChIKeyGUVDIJIXMABKCS-UHFFFAOYSA-N
XLogP4.73
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.73
LogP ≤ 54.73
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 6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 79286368) is 6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(C(C)Cl)n(Cc3cc(Br)cs3)c21.
What is the InChIKey of 6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is GUVDIJIXMABKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN4S/c1-4-20-14-12(9(3)18-20)17-13(8(2)16)19(14)6-11-5-10(15)7-21-11/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 387.73 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromothiophen-2-yl)methyl]-5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79286368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).