4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide

C12H18ClN5O — CID 79297320

IUPAC4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CCCC(N)=O
InChIInChI=1S/C12H18ClN5O/c1-7(13)11-15-10-8(2)16-17(3)12(10)18(11)6-4-5-9(14)19/h7H,4-6H2,1-3H3,(H2,14,19)
InChIKeyPOHKKYZWRMVWSW-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.64
Rot. Bonds5

About 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide

4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide (PubChem CID 79297320) has the molecular formula C12H18ClN5O and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide.

Molecular Properties

Compound Name4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide
PubChem CID79297320
Molecular FormulaC12H18ClN5O
Molecular Weight283.76 g/mol
Exact Mass283.12
IUPAC Name4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CCCC(N)=O
InChIInChI=1S/C12H18ClN5O/c1-7(13)11-15-10-8(2)16-17(3)12(10)18(11)6-4-5-9(14)19/h7H,4-6H2,1-3H3,(H2,14,19)
InChIKeyPOHKKYZWRMVWSW-UHFFFAOYSA-N
XLogP1.64
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1-Chloroethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole
CID 79275983
5-(Chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole
CID 79285331
5-(Chloromethyl)-1,3-dimethyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole
CID 79288260
5-(2-Chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
CID 79288402
5-(Chloromethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
CID 79288475
5-(1-Chloroethyl)-1,3-dimethyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
CID 79288545
5-(2-Chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
CID 79297087
5-(Chloromethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
CID 79297088
5-(1-Chloroethyl)-1,3-dimethyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
CID 79297162
5-(1-Chloroethyl)-1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
CID 79307936
5-(Chloromethyl)-1-ethyl-3-methyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
CID 79308034
5-(1-Chloroethyl)-1-ethyl-3-methyl-6-(2,2,2-trifluoroethyl)imidazo[4,5-d]pyrazole
CID 79308123

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide?
The IUPAC name of 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide (CID 79297320) is 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide.
What is the SMILES notation for 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide?
The canonical SMILES for 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide is Cc1nn(C)c2c1nc(C(C)Cl)n2CCCC(N)=O.
What is the InChIKey of 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide?
The InChIKey is POHKKYZWRMVWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O/c1-7(13)11-15-10-8(2)16-17(3)12(10)18(11)6-4-5-9(14)19/h7H,4-6H2,1-3H3,(H2,14,19).
What are the key properties of 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide?
4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide has a molecular weight of 283.76 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide is sourced from PubChem (CID 79297320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).