5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole

C14H19ClN6 — CID 106036570

IUPAC5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2Cc1cnn(C)c1C
InChIInChI=1S/C14H19ClN6/c1-8(15)13-17-12-9(2)18-20(5)14(12)21(13)7-11-6-16-19(4)10(11)3/h6,8H,7H2,1-5H3
InChIKeyQSNXZWFXCWAXKG-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.47
Rot. Bonds3

About 5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole

5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 106036570) has the molecular formula C14H19ClN6 and a molecular weight of 306.80 g/mol. Its IUPAC name is 5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID106036570
Molecular FormulaC14H19ClN6
Molecular Weight306.80 g/mol
Exact Mass306.14
IUPAC Name5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2Cc1cnn(C)c1C
InChIInChI=1S/C14H19ClN6/c1-8(15)13-17-12-9(2)18-20(5)14(12)21(13)7-11-6-16-19(4)10(11)3/h6,8H,7H2,1-5H3
InChIKeyQSNXZWFXCWAXKG-UHFFFAOYSA-N
XLogP2.47
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-6-ethyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297164
4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
CID 79287886
2-(1-chloroethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazo[4,5-c]pyridine
CID 106036565
4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382579
5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole
CID 79277091
5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole
CID 106005079
5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 114101213
4-[2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79288117
N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357088
5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 80612682
ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate
CID 79276861
5-(1-chloroethyl)-1,3-dimethyl-6-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-d]pyrazole
CID 80724652

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole (CID 106036570) is 5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(C(C)Cl)n2Cc1cnn(C)c1C.
What is the InChIKey of 5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is QSNXZWFXCWAXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6/c1-8(15)13-17-12-9(2)18-20(5)14(12)21(13)7-11-6-16-19(4)10(11)3/h6,8H,7H2,1-5H3.
What are the key properties of 5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 306.80 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 106036570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).