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

C14H21ClN4S — CID 80612682

IUPAC5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CC1CCCCS1
InChIInChI=1S/C14H21ClN4S/c1-9(15)13-16-12-10(2)17-18(3)14(12)19(13)8-11-6-4-5-7-20-11/h9,11H,4-8H2,1-3H3
InChIKeyQLYBHYBNEYMUDE-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.66
Rot. Bonds3

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

5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole (PubChem CID 80612682) has the molecular formula C14H21ClN4S and a molecular weight of 312.87 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole
PubChem CID80612682
Molecular FormulaC14H21ClN4S
Molecular Weight312.87 g/mol
Exact Mass312.12
IUPAC Name5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CC1CCCCS1
InChIInChI=1S/C14H21ClN4S/c1-9(15)13-16-12-10(2)17-18(3)14(12)19(13)8-11-6-4-5-7-20-11/h9,11H,4-8H2,1-3H3
InChIKeyQLYBHYBNEYMUDE-UHFFFAOYSA-N
XLogP3.66
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide
CID 81043392
5-(1-chloroethyl)-6-ethyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297164
5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole
CID 80724652
5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 114101213
5-(1-chloroethyl)-6-(2-ethoxyethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297389
5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole
CID 106005079
4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide
CID 79297320
4-[2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79288117
4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
CID 79287886
5-(1-chloroethyl)-6-(2-cyclopropylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 114111889
5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
CID 82727878
5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 106036570

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole (CID 80612682) is 5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(C(C)Cl)n2CC1CCCCS1.
What is the InChIKey of 5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole?
The InChIKey is QLYBHYBNEYMUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4S/c1-9(15)13-16-12-10(2)17-18(3)14(12)19(13)8-11-6-4-5-7-20-11/h9,11H,4-8H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole has a molecular weight of 312.87 g/mol, XLogP of 3.66, 3 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-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 80612682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).