copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate

C22H40ClCuN4O3 — CID 139150968

IUPACcopper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate
SMILESCC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.[Cu+].[O-][Cl+2]([O-])[O-]
InChIInChI=1S/2C11H20N2.ClO3.Cu/c2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;2-1(3)4;/h2*7H,1-6H3,(H,12,13);;/q;;-1;+1
InChIKeySCAIADJZNSMROG-UHFFFAOYSA-N
MW507.59 g/mol
LogP2.44
Rot. Bonds

About copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate

copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate (PubChem CID 139150968) has the molecular formula C22H40ClCuN4O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate.

Molecular Properties

Compound Namecopper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate
PubChem CID139150968
Molecular FormulaC22H40ClCuN4O3
Molecular Weight507.59 g/mol
Exact Mass506.21
IUPAC Namecopper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate
SMILESCC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.[Cu+].[O-][Cl+2]([O-])[O-]
InChIInChI=1S/2C11H20N2.ClO3.Cu/c2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;2-1(3)4;/h2*7H,1-6H3,(H,12,13);;/q;;-1;+1
InChIKeySCAIADJZNSMROG-UHFFFAOYSA-N
XLogP2.44
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-5-(trichloromethyl)-1H-pyrazole
CID 11791345
3-tert-butyl-5-chloro-1H-pyridazin-6-one
CID 117106930
5-tert-butyl-3-prop-1-en-2-yl-1H-pyrazole
CID 118259104
5-tert-butyl-3-methylsulfanyl-1H-pyrazole
CID 2805744
5-tert-butyl-1H-pyrazole-3-carbaldehyde
CID 23157265
3-tert-butyl-5-methyl-1H-pyridazin-6-one
CID 134986952
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzenesulfonamide
CID 3830785
3-tert-butyl-5-[(2R)-3-methylbutan-2-yl]-1H-pyrazole
CID 166904793
3-tert-butyl-1H-pyridazin-6-one;vanadium
CID 171811569
CID 175902898
CID 175902898
1-(3-tert-butyl-1H-pyrazol-5-yl)cyclopropan-1-amine
CID 84768009
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 54847144

Frequently Asked Questions

What is the IUPAC name of copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate?
The IUPAC name of copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate (CID 139150968) is copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate.
What is the SMILES notation for copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate?
The canonical SMILES for copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate is CC(C)(C)c1cc(C(C)(C)C)[nH]n1.CC(C)(C)c1cc(C(C)(C)C)[nH]n1.[Cu+].[O-][Cl+2]([O-])[O-].
What is the InChIKey of copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate?
The InChIKey is SCAIADJZNSMROG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2.ClO3.Cu/c2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;2-1(3)4;/h2*7H,1-6H3,(H,12,13);;/q;;-1;+1.
What are the key properties of copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate?
copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate has a molecular weight of 507.59 g/mol, XLogP of 2.44, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);bis(3,5-ditert-butyl-1H-pyrazole);chlorate is sourced from PubChem (CID 139150968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).