N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide

C14H22ClN5O — CID 115357088

IUPACN-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CC(=O)NC(C)(C)C
InChIInChI=1S/C14H22ClN5O/c1-8(15)12-16-11-9(2)18-19(6)13(11)20(12)7-10(21)17-14(3,4)5/h8H,7H2,1-6H3,(H,17,21)
InChIKeyKGXXWKBWIKCQOO-UHFFFAOYSA-N
MW311.82 g/mol
LogP2.29
Rot. Bonds3

About N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide

N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide (PubChem CID 115357088) has the molecular formula C14H22ClN5O and a molecular weight of 311.82 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
PubChem CID115357088
Molecular FormulaC14H22ClN5O
Molecular Weight311.82 g/mol
Exact Mass311.15
IUPAC NameN-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CC(=O)NC(C)(C)C
InChIInChI=1S/C14H22ClN5O/c1-8(15)12-16-11-9(2)18-19(6)13(11)20(12)7-10(21)17-14(3,4)5/h8H,7H2,1-6H3,(H,17,21)
InChIKeyKGXXWKBWIKCQOO-UHFFFAOYSA-N
XLogP2.29
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide (CID 115357088) is N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide is Cc1nn(C)c2c1nc(C(C)Cl)n2CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide?
The InChIKey is KGXXWKBWIKCQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O/c1-8(15)12-16-11-9(2)18-19(6)13(11)20(12)7-10(21)17-14(3,4)5/h8H,7H2,1-6H3,(H,17,21).
What are the key properties of N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide?
N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide has a molecular weight of 311.82 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide is sourced from PubChem (CID 115357088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).